# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Science # This journal is © The Royal Society of Chemistry and Owner Societies 2011 data_General _journal_name_full Photochem.Photobiol.Sci. _journal_coden_cambridge 0171 #TrackingRef '- CIF.cif' _audit_creation_date 2011-08-29 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Hitoshi Tamiaki' _publ_contact_author_email tamiaki@se.ritsumei.ac.jp _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address F.A.NAMEH.Tamiaki ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; Y.Okamoto '' '' Y.Mikata '' '' 'Sunao Shoji' '' '' _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. SHELX97 Rigaku (1998). REQAB. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_OKM1-110125 _database_code_depnum_ccdc_archive 'CCDC 845084' #TrackingRef '- CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C35 H38 N4 Ni O5' _chemical_formula_moiety 'C35 H38 N4 Ni O5' _chemical_formula_weight 653.41 _chemical_melting_point ? _chemical_absolute_configuration ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_space_group_name_Hall 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z #------------------------------------------------------------------------------ _cell_length_a 10.232(6) _cell_length_b 12.112(7) _cell_length_c 12.792(8) _cell_angle_alpha 76.697(14) _cell_angle_beta 79.053(19) _cell_angle_gamma 81.737(19) _cell_volume 1506.3(15) _cell_formula_units_Z 2 _cell_measurement_reflns_used 4574 _cell_measurement_theta_min 3.25 _cell_measurement_theta_max 27.66 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour purple _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.441 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 688.00 _exptl_absorpt_coefficient_mu 0.695 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.598 _exptl_absorpt_correction_T_max 0.933 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 11627 _diffrn_reflns_av_R_equivalents 0.0458 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.949 _diffrn_measured_fraction_theta_full 0.949 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9082 _reflns_number_gt 7410 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0579 _refine_ls_wR_factor_ref 0.1461 _refine_ls_number_restraints 3 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 9082 _refine_ls_number_parameters 811 _refine_ls_goodness_of_fit_ref 0.991 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 1.170 _refine_diff_density_min -0.830 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2533 Friedel Pairs' _refine_ls_abs_structure_Flack -0.020(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ni Ni 0.3393 1.1124 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ni0 Ni 0.43339(6) 0.82772(5) 0.13499(5) 0.0218(2) Uani 1.0 1 d . . . Ni50 Ni 1.06475(6) 0.46323(5) 0.90588(5) 0.0211(2) Uani 1.0 1 d . . . O70 O 0.9016(6) 0.5602(5) 0.5968(5) 0.0380(14) Uani 1.0 1 d . . . O631 O 1.5003(6) 0.0731(5) 0.7801(5) 0.0377(14) Uani 1.0 1 d . . . O673 O 1.1084(5) 0.0002(5) 0.5336(5) 0.0506(14) Uani 1.0 1 d . . . O674 O 0.9112(6) -0.0162(5) 0.4966(5) 0.0411(13) Uani 1.0 1 d . . . O69 O 0.7729(5) 0.4129(5) 0.8982(4) 0.0260(11) Uani 1.0 1 d . . . O20 O 0.5746(6) 0.7272(5) 0.4562(5) 0.0358(13) Uani 1.0 1 d . . . O131 O 0.0225(6) 1.2419(5) 0.2380(5) 0.0393(14) Uani 1.0 1 d . . . O173 O 0.4115(5) 1.2550(4) 0.4225(5) 0.0451(13) Uani 1.0 1 d . . . O174 O 0.5476(5) 1.2818(5) 0.5299(5) 0.0393(14) Uani 1.0 1 d . . . O19 O 0.7301(5) 0.8635(5) 0.1484(4) 0.0259(11) Uani 1.0 1 d . . . N71 N 0.9560(7) 0.5963(5) 0.8520(5) 0.0232(14) Uani 1.0 1 d . . . N72 N 1.1042(7) 0.5272(5) 1.0148(5) 0.0232(14) Uani 1.0 1 d . . . N73 N 1.2054(6) 0.3501(5) 0.9250(5) 0.0205(13) Uani 1.0 1 d . . . N74 N 0.9955(6) 0.3773(5) 0.8232(5) 0.0197(13) Uani 1.0 1 d . . . N21 N 0.5322(6) 0.6929(5) 0.1957(5) 0.0247(14) Uani 1.0 1 d . . . N22 N 0.3923(6) 0.7618(5) 0.0265(5) 0.0215(14) Uani 1.0 1 d . . . N23 N 0.2979(6) 0.9453(5) 0.1098(5) 0.0240(14) Uani 1.0 1 d . . . N24 N 0.5099(6) 0.9116(5) 0.2132(5) 0.0223(14) Uani 1.0 1 d . . . C51 C 0.9083(8) 0.6230(6) 0.7563(6) 0.0219(16) Uani 1.0 1 d . . . C52 C 0.8021(7) 0.7135(6) 0.7581(6) 0.0222(15) Uani 1.0 1 d . . . C53 C 0.7934(8) 0.7471(6) 0.8538(6) 0.0236(16) Uani 1.0 1 d . . . C54 C 0.8908(7) 0.6740(6) 0.9123(6) 0.0204(15) Uani 1.0 1 d . . . C55 C 0.9254(8) 0.6843(6) 1.0081(6) 0.0223(16) Uani 1.0 1 d . . . C56 C 1.0322(8) 0.6165(6) 1.0558(6) 0.0235(16) Uani 1.0 1 d . . . C57 C 1.0784(8) 0.6303(7) 1.1496(6) 0.0265(17) Uani 1.0 1 d . . . C58 C 1.1804(8) 0.5474(6) 1.1675(6) 0.0260(17) Uani 1.0 1 d . . . C59 C 1.1972(8) 0.4839(6) 1.0857(6) 0.0243(16) Uani 1.0 1 d . . . C60 C 1.2955(8) 0.3936(7) 1.0705(6) 0.0259(16) Uani 1.0 1 d . . . C61 C 1.3024(8) 0.3298(6) 0.9918(6) 0.0233(16) Uani 1.0 1 d . . . C62 C 1.4065(7) 0.2439(6) 0.9607(6) 0.0238(15) Uani 1.0 1 d . . . C63 C 1.3689(7) 0.2127(6) 0.8749(6) 0.0258(16) Uani 1.0 1 d . . . C64 C 1.2454(7) 0.2796(6) 0.8563(6) 0.0229(16) Uani 1.0 1 d . . . C65 C 1.1879(8) 0.2545(7) 0.7752(6) 0.0239(16) Uani 1.0 1 d . . . C66 C 1.0629(7) 0.3011(6) 0.7621(6) 0.0198(15) Uani 1.0 1 d . . . C67 C 0.9684(8) 0.2756(6) 0.6922(6) 0.0279(16) Uani 1.0 1 d . . . C68 C 0.8322(7) 0.2946(6) 0.7620(6) 0.0264(16) Uani 1.0 1 d . . . C69 C 0.8589(8) 0.3697(6) 0.8362(6) 0.0222(15) Uani 1.0 1 d . . . C70 C 0.9691(8) 0.5744(6) 0.6610(6) 0.0255(16) Uani 1.0 1 d . . . C701 C 1.1207(8) 0.5578(7) 0.6357(7) 0.0339(18) Uani 1.0 1 d . . . C521 C 0.7227(9) 0.7667(7) 0.6687(7) 0.0339(19) Uani 1.0 1 d . . . C531 C 0.7094(8) 0.8486(6) 0.8890(6) 0.0248(16) Uani 1.0 1 d . . . C532 C 0.7871(9) 0.9534(7) 0.8556(8) 0.039(2) Uani 1.0 1 d . . . C571 C 1.0251(8) 0.7232(7) 1.2113(7) 0.0295(17) Uani 1.0 1 d . . . C581 C 1.2526(8) 0.5180(7) 1.2635(7) 0.0332(19) Uani 1.0 1 d . . . C582 C 1.1678(9) 0.4534(8) 1.3652(7) 0.044(3) Uani 1.0 1 d . . . C621 C 1.5281(7) 0.2018(7) 1.0135(6) 0.0305(16) Uani 1.0 1 d . . . C631 C 1.4035(7) 0.1386(6) 0.7953(6) 0.0269(16) Uani 1.0 1 d . . . C632 C 1.2850(8) 0.1627(7) 0.7305(6) 0.0295(17) Uani 1.0 1 d . . . C671 C 1.0105(7) 0.1632(5) 0.6550(5) 0.0305(14) Uani 1.0 1 d . . . C672 C 0.9256(7) 0.1374(6) 0.5785(5) 0.0305(15) Uani 1.0 1 d . . . C673 C 0.9922(8) 0.0333(6) 0.5371(6) 0.0307(16) Uani 1.0 1 d . . . C675 C 0.9730(8) -0.1143(6) 0.4532(7) 0.051(2) Uani 1.0 1 d . . . C681 C 0.7143(7) 0.3379(6) 0.7088(6) 0.0345(15) Uani 1.0 1 d . . . C1 C 0.5785(8) 0.6700(6) 0.2921(7) 0.0259(17) Uani 1.0 1 d . . . C2 C 0.6845(8) 0.5809(7) 0.2930(6) 0.0287(17) Uani 1.0 1 d . . . C3 C 0.7009(7) 0.5454(6) 0.1965(7) 0.0235(16) Uani 1.0 1 d . . . C4 C 0.6040(7) 0.6175(7) 0.1352(6) 0.0241(16) Uani 1.0 1 d . . . C5 C 0.5711(7) 0.6059(6) 0.0391(6) 0.0209(15) Uani 1.0 1 d . . . C6 C 0.4659(8) 0.6709(7) -0.0089(6) 0.0236(17) Uani 1.0 1 d . . . C7 C 0.4215(7) 0.6546(6) -0.1053(6) 0.0221(15) Uani 1.0 1 d . . . C8 C 0.3185(8) 0.7374(7) -0.1232(6) 0.0256(17) Uani 1.0 1 d . . . C9 C 0.3015(8) 0.8019(6) -0.0410(6) 0.0221(15) Uani 1.0 1 d . . . C10 C 0.2067(7) 0.8983(6) -0.0315(6) 0.0224(15) Uani 1.0 1 d . . . C11 C 0.2037(8) 0.9656(7) 0.0404(6) 0.0246(16) Uani 1.0 1 d . . . C12 C 0.1065(7) 1.0597(6) 0.0651(6) 0.0229(15) Uani 1.0 1 d . . . C13 C 0.1450(8) 1.0913(6) 0.1498(6) 0.0259(16) Uani 1.0 1 d . . . C14 C 0.2620(7) 1.0209(6) 0.1730(6) 0.0225(16) Uani 1.0 1 d . . . C15 C 0.3223(8) 1.0464(7) 0.2520(6) 0.0262(17) Uani 1.0 1 d . . . C16 C 0.4491(8) 0.9963(7) 0.2666(6) 0.0261(16) Uani 1.0 1 d . . . C17 C 0.5409(7) 1.0338(6) 0.3269(6) 0.0226(15) Uani 1.0 1 d . . . C18 C 0.6741(7) 0.9661(6) 0.2950(6) 0.0262(16) Uani 1.0 1 d . . . C19 C 0.6474(7) 0.9061(6) 0.2113(6) 0.0200(14) Uani 1.0 1 d . . . C20 C 0.5108(8) 0.7183(6) 0.3855(6) 0.0277(17) Uani 1.0 1 d . . . C201 C 0.3626(8) 0.7458(7) 0.4022(6) 0.0322(18) Uani 1.0 1 d . . . C21 C 0.7644(9) 0.5293(7) 0.3845(7) 0.0340(18) Uani 1.0 1 d . . . C31 C 0.7866(8) 0.4455(7) 0.1618(6) 0.0296(17) Uani 1.0 1 d . . . C32 C 0.7131(9) 0.3377(7) 0.1975(8) 0.042(3) Uani 1.0 1 d . . . C71 C 0.4812(9) 0.5648(7) -0.1694(7) 0.0300(17) Uani 1.0 1 d . . . C81 C 0.2411(8) 0.7591(7) -0.2152(7) 0.0334(19) Uani 1.0 1 d . . . C82 C 0.3134(9) 0.8252(8) -0.3174(7) 0.043(3) Uani 1.0 1 d . . . C121 C -0.0076(7) 1.1040(6) 0.0059(6) 0.0278(16) Uani 1.0 1 d . . . C131 C 0.1182(7) 1.1712(6) 0.2241(6) 0.0267(16) Uani 1.0 1 d . . . C132 C 0.2329(8) 1.1466(7) 0.2908(7) 0.0318(17) Uani 1.0 1 d . . . C171 C 0.4919(6) 1.0198(5) 0.4490(5) 0.0253(13) Uani 1.0 1 d . . . C172 C 0.5553(7) 1.0958(6) 0.5027(5) 0.0286(14) Uani 1.0 1 d . . . C173 C 0.4967(7) 1.2166(7) 0.4775(6) 0.0320(16) Uani 1.0 1 d . . . C175 C 0.4800(8) 1.3957(6) 0.5223(7) 0.0447(19) Uani 1.0 1 d . . . C181 C 0.7971(6) 1.0318(6) 0.2521(6) 0.0307(14) Uani 1.0 1 d . . . H51 H 0.8745 0.7404 1.0446 0.0267 Uiso 1.0 1 calc R . . H52 H 1.3615 0.3747 1.1167 0.0310 Uiso 1.0 1 calc R . . H53 H 0.9718 0.3376 0.6252 0.0335 Uiso 1.0 1 calc R . . H54 H 0.8133 0.2191 0.8101 0.0317 Uiso 1.0 1 calc R . . H86 H 1.1518 0.6113 0.5684 0.0407 Uiso 1.0 1 calc R . . H88 H 1.1499 0.4794 0.6265 0.0407 Uiso 1.0 1 calc R . . H87 H 1.1584 0.5719 0.6957 0.0407 Uiso 1.0 1 calc R . . H57 H 0.7379 0.8472 0.6430 0.0406 Uiso 1.0 1 calc R . . H56 H 0.6273 0.7608 0.6963 0.0406 Uiso 1.0 1 calc R . . H55 H 0.7510 0.7268 0.6083 0.0406 Uiso 1.0 1 calc R . . H59 H 0.6821 0.8313 0.9691 0.0297 Uiso 1.0 1 calc R . . H58 H 0.6273 0.8650 0.8554 0.0297 Uiso 1.0 1 calc R . . H60 H 0.8178 0.9683 0.7767 0.0467 Uiso 1.0 1 calc R . . H61 H 0.8645 0.9393 0.8934 0.0467 Uiso 1.0 1 calc R . . H62 H 0.7287 1.0196 0.8751 0.0467 Uiso 1.0 1 calc R . . H64 H 1.0957 0.7720 1.2058 0.0354 Uiso 1.0 1 calc R . . H65 H 0.9957 0.6892 1.2880 0.0354 Uiso 1.0 1 calc R . . H63 H 0.9491 0.7691 1.1804 0.0354 Uiso 1.0 1 calc R . . H67 H 1.2749 0.5889 1.2788 0.0398 Uiso 1.0 1 calc R . . H66 H 1.3375 0.4703 1.2458 0.0398 Uiso 1.0 1 calc R . . H69 H 1.0951 0.5062 1.3934 0.0526 Uiso 1.0 1 calc R . . H70 H 1.2242 0.4205 1.4210 0.0526 Uiso 1.0 1 calc R . . H68 H 1.1300 0.3922 1.3461 0.0526 Uiso 1.0 1 calc R . . H71 H 1.6086 0.2185 0.9598 0.0366 Uiso 1.0 1 calc R . . H73 H 1.5303 0.1192 1.0415 0.0366 Uiso 1.0 1 calc R . . H72 H 1.5250 0.2400 1.0738 0.0366 Uiso 1.0 1 calc R . . H74 H 1.3172 0.1894 0.6519 0.0354 Uiso 1.0 1 calc R . . H75 H 1.2408 0.0926 0.7405 0.0354 Uiso 1.0 1 calc R . . H76 H 1.0077 0.1005 0.7202 0.0366 Uiso 1.0 1 calc R . . H77 H 1.1046 0.1633 0.6176 0.0366 Uiso 1.0 1 calc R . . H79 H 0.8345 0.1237 0.6181 0.0366 Uiso 1.0 1 calc R . . H78 H 0.9179 0.2032 0.5167 0.0366 Uiso 1.0 1 calc R . . H80 H 1.0075 -0.1729 0.5110 0.0617 Uiso 1.0 1 calc R . . H81 H 1.0469 -0.0920 0.3943 0.0617 Uiso 1.0 1 calc R . . H82 H 0.9066 -0.1449 0.4247 0.0617 Uiso 1.0 1 calc R . . H85 H 0.6389 0.3595 0.7626 0.0414 Uiso 1.0 1 calc R . . H83 H 0.6908 0.2784 0.6773 0.0414 Uiso 1.0 1 calc R . . H84 H 0.7345 0.4048 0.6510 0.0414 Uiso 1.0 1 calc R . . H1 H 0.6236 0.5500 0.0032 0.0251 Uiso 1.0 1 calc R . . H2 H 0.1414 0.9168 -0.0783 0.0269 Uiso 1.0 1 calc R . . H3 H 0.5505 1.1165 0.2960 0.0271 Uiso 1.0 1 calc R . . H4 H 0.6934 0.9066 0.3603 0.0315 Uiso 1.0 1 calc R . . H37 H 0.3371 0.8020 0.4486 0.0386 Uiso 1.0 1 calc R . . H38 H 0.3199 0.6762 0.4374 0.0386 Uiso 1.0 1 calc R . . H36 H 0.3334 0.7772 0.3317 0.0386 Uiso 1.0 1 calc R . . H6 H 0.8598 0.5355 0.3571 0.0408 Uiso 1.0 1 calc R . . H7 H 0.7498 0.4488 0.4114 0.0408 Uiso 1.0 1 calc R . . H5 H 0.7352 0.5704 0.4439 0.0408 Uiso 1.0 1 calc R . . H8 H 0.8696 0.4320 0.1941 0.0356 Uiso 1.0 1 calc R . . H9 H 0.8123 0.4624 0.0816 0.0356 Uiso 1.0 1 calc R . . H10 H 0.6857 0.3219 0.2767 0.0499 Uiso 1.0 1 calc R . . H12 H 0.7730 0.2729 0.1764 0.0499 Uiso 1.0 1 calc R . . H11 H 0.6338 0.3494 0.1622 0.0499 Uiso 1.0 1 calc R . . H15 H 0.5164 0.6015 -0.2441 0.0359 Uiso 1.0 1 calc R . . H14 H 0.4121 0.5170 -0.1705 0.0359 Uiso 1.0 1 calc R . . H13 H 0.5540 0.5173 -0.1353 0.0359 Uiso 1.0 1 calc R . . H16 H 0.2242 0.6853 -0.2281 0.0401 Uiso 1.0 1 calc R . . H17 H 0.1534 0.8019 -0.1949 0.0401 Uiso 1.0 1 calc R . . H19 H 0.3929 0.7779 -0.3444 0.0511 Uiso 1.0 1 calc R . . H18 H 0.3407 0.8937 -0.3026 0.0511 Uiso 1.0 1 calc R . . H20 H 0.2543 0.8476 -0.3723 0.0511 Uiso 1.0 1 calc R . . H22 H -0.0014 1.1847 -0.0281 0.0333 Uiso 1.0 1 calc R . . H23 H -0.0918 1.0960 0.0571 0.0333 Uiso 1.0 1 calc R . . H21 H -0.0052 1.0606 -0.0505 0.0333 Uiso 1.0 1 calc R . . H25 H 0.2830 1.2140 0.2769 0.0381 Uiso 1.0 1 calc R . . H24 H 0.1981 1.1260 0.3697 0.0381 Uiso 1.0 1 calc R . . H27 H 0.5121 0.9390 0.4845 0.0303 Uiso 1.0 1 calc R . . H26 H 0.3934 1.0381 0.4615 0.0303 Uiso 1.0 1 calc R . . H29 H 0.5410 1.0672 0.5826 0.0343 Uiso 1.0 1 calc R . . H28 H 0.6530 1.0913 0.4765 0.0343 Uiso 1.0 1 calc R . . H31 H 0.3850 1.3917 0.5527 0.0536 Uiso 1.0 1 calc R . . H30 H 0.4891 1.4355 0.4458 0.0536 Uiso 1.0 1 calc R . . H32 H 0.5201 1.4373 0.5634 0.0536 Uiso 1.0 1 calc R . . H33 H 0.7814 1.0900 0.1872 0.0369 Uiso 1.0 1 calc R . . H35 H 0.8753 0.9788 0.2332 0.0369 Uiso 1.0 1 calc R . . H34 H 0.8135 1.0687 0.3083 0.0369 Uiso 1.0 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ni0 0.0254(5) 0.0207(4) 0.0216(5) -0.0031(4) -0.0079(4) -0.0053(4) Ni50 0.0249(5) 0.0203(4) 0.0212(4) -0.0037(4) -0.0069(4) -0.0074(4) O70 0.050(4) 0.040(4) 0.028(3) 0.001(3) -0.015(3) -0.009(3) O631 0.033(3) 0.041(3) 0.042(3) 0.009(3) -0.008(3) -0.020(3) O673 0.041(4) 0.052(4) 0.071(4) 0.003(3) -0.021(3) -0.032(3) O674 0.046(4) 0.037(3) 0.050(4) -0.000(3) -0.022(3) -0.021(3) O69 0.024(3) 0.031(3) 0.024(3) -0.006(2) -0.003(3) -0.008(2) O20 0.051(4) 0.036(3) 0.028(3) -0.007(3) -0.023(3) -0.006(3) O131 0.034(3) 0.035(3) 0.055(4) 0.006(3) -0.015(3) -0.022(3) O173 0.044(3) 0.041(3) 0.063(4) 0.008(3) -0.031(3) -0.027(3) O174 0.035(4) 0.034(3) 0.056(4) -0.000(3) -0.022(3) -0.014(3) O19 0.026(3) 0.027(3) 0.028(3) -0.002(2) -0.005(3) -0.012(2) N71 0.029(4) 0.022(3) 0.022(3) -0.006(3) -0.007(3) -0.008(3) N72 0.025(4) 0.019(3) 0.026(4) -0.004(3) -0.008(3) -0.001(3) N73 0.021(4) 0.020(3) 0.023(3) -0.002(3) -0.009(3) -0.005(3) N74 0.012(3) 0.027(3) 0.021(3) -0.001(3) -0.003(3) -0.008(3) N21 0.031(4) 0.017(3) 0.027(4) -0.001(3) -0.009(3) -0.004(3) N22 0.024(4) 0.023(3) 0.020(3) 0.001(3) -0.007(3) -0.009(3) N23 0.022(4) 0.026(4) 0.027(4) -0.005(3) -0.004(3) -0.011(3) N24 0.029(4) 0.018(3) 0.020(3) 0.001(3) -0.011(3) -0.001(3) C51 0.026(4) 0.023(4) 0.019(4) -0.005(3) -0.011(3) -0.002(3) C52 0.020(4) 0.018(3) 0.029(4) -0.001(3) -0.009(3) -0.004(3) C53 0.024(4) 0.028(4) 0.019(4) -0.009(3) -0.005(3) -0.001(3) C54 0.022(4) 0.013(3) 0.027(4) -0.004(3) -0.000(3) -0.006(3) C55 0.023(4) 0.022(4) 0.022(4) -0.007(3) 0.000(3) -0.006(3) C56 0.023(5) 0.019(4) 0.025(4) -0.002(3) 0.001(3) -0.003(3) C57 0.033(5) 0.028(4) 0.024(4) -0.011(4) -0.009(4) -0.009(3) C58 0.029(5) 0.023(4) 0.031(4) -0.005(3) -0.009(4) -0.009(4) C59 0.027(5) 0.025(4) 0.023(4) -0.012(3) -0.010(4) 0.002(3) C60 0.031(5) 0.028(4) 0.023(4) -0.004(4) -0.014(4) -0.005(3) C61 0.025(4) 0.022(4) 0.026(4) -0.006(3) -0.008(3) -0.007(3) C62 0.019(4) 0.025(4) 0.028(4) -0.001(3) -0.006(3) -0.004(3) C63 0.021(4) 0.030(4) 0.026(4) -0.000(3) -0.002(3) -0.009(3) C64 0.020(4) 0.025(4) 0.024(4) -0.003(3) -0.005(3) -0.002(3) C65 0.024(4) 0.024(4) 0.025(4) -0.004(3) -0.004(3) -0.006(3) C66 0.022(4) 0.021(3) 0.017(3) -0.003(3) -0.004(3) -0.006(3) C67 0.034(5) 0.031(4) 0.024(4) -0.006(3) -0.012(3) -0.009(3) C68 0.031(4) 0.029(4) 0.025(4) -0.008(3) -0.006(3) -0.012(3) C69 0.029(4) 0.016(3) 0.023(4) -0.000(3) -0.012(3) 0.000(3) C70 0.035(5) 0.022(4) 0.021(4) -0.008(3) -0.008(3) -0.003(3) C701 0.045(5) 0.032(4) 0.027(4) -0.015(4) 0.004(4) -0.013(3) C521 0.037(5) 0.033(4) 0.029(4) -0.009(4) -0.006(4) 0.002(4) C531 0.024(4) 0.016(4) 0.032(4) 0.001(3) -0.008(3) -0.001(3) C532 0.040(5) 0.025(4) 0.052(6) -0.005(4) -0.005(4) -0.010(4) C571 0.033(5) 0.030(4) 0.029(4) 0.001(4) -0.010(4) -0.013(4) C581 0.027(5) 0.041(5) 0.040(5) 0.006(4) -0.012(4) -0.024(4) C582 0.060(6) 0.046(5) 0.028(4) 0.012(5) -0.018(4) -0.016(4) C621 0.025(4) 0.037(4) 0.029(4) 0.003(3) -0.005(3) -0.009(3) C631 0.027(4) 0.029(4) 0.027(4) -0.001(3) -0.010(3) -0.007(3) C632 0.033(4) 0.032(4) 0.027(4) 0.002(3) -0.006(3) -0.015(3) C671 0.036(4) 0.029(4) 0.031(4) -0.011(3) -0.011(3) -0.007(3) C672 0.039(4) 0.033(4) 0.024(4) -0.006(3) -0.011(3) -0.007(3) C673 0.035(5) 0.029(4) 0.029(4) -0.007(3) -0.011(3) 0.000(3) C675 0.068(6) 0.030(4) 0.068(6) 0.002(4) -0.024(5) -0.028(4) C681 0.034(4) 0.040(4) 0.038(4) -0.011(3) -0.008(3) -0.019(3) C1 0.033(5) 0.017(4) 0.030(4) -0.008(3) -0.012(4) -0.001(3) C2 0.036(5) 0.031(4) 0.021(4) -0.019(4) -0.005(3) 0.000(3) C3 0.022(4) 0.015(3) 0.034(4) -0.003(3) -0.008(3) -0.003(3) C4 0.020(4) 0.030(4) 0.025(4) -0.005(3) -0.006(3) -0.007(3) C5 0.017(4) 0.021(4) 0.025(4) -0.000(3) -0.002(3) -0.007(3) C6 0.025(5) 0.031(4) 0.022(4) -0.011(4) -0.010(3) -0.009(3) C7 0.017(4) 0.029(4) 0.019(4) -0.003(3) 0.000(3) -0.004(3) C8 0.028(5) 0.028(4) 0.022(4) -0.008(4) -0.004(4) -0.005(3) C9 0.025(4) 0.024(4) 0.021(4) -0.003(3) -0.004(3) -0.014(3) C10 0.017(4) 0.029(4) 0.021(4) -0.005(3) -0.005(3) -0.002(3) C11 0.020(4) 0.031(4) 0.022(4) -0.003(3) -0.004(3) -0.005(3) C12 0.024(4) 0.018(3) 0.027(4) -0.003(3) -0.007(3) -0.001(3) C13 0.026(4) 0.022(4) 0.031(4) -0.003(3) -0.006(3) -0.006(3) C14 0.015(4) 0.028(4) 0.025(4) -0.004(3) -0.002(3) -0.006(3) C15 0.032(5) 0.025(4) 0.023(4) -0.003(3) -0.002(3) -0.011(3) C16 0.029(5) 0.027(4) 0.024(4) -0.005(3) -0.004(3) -0.007(3) C17 0.022(4) 0.023(3) 0.027(4) -0.002(3) -0.008(3) -0.008(3) C18 0.026(4) 0.029(4) 0.028(4) -0.007(3) -0.002(3) -0.011(3) C19 0.022(4) 0.016(3) 0.022(4) -0.006(3) -0.005(3) 0.001(3) C20 0.036(5) 0.018(4) 0.028(4) -0.007(3) -0.007(4) 0.002(3) C201 0.034(5) 0.038(4) 0.023(4) -0.013(4) 0.007(3) -0.007(3) C21 0.040(5) 0.030(4) 0.033(4) 0.000(4) -0.018(4) -0.001(4) C31 0.033(5) 0.029(4) 0.028(4) -0.008(4) -0.004(4) -0.007(3) C32 0.037(5) 0.021(4) 0.066(6) -0.007(4) -0.004(5) -0.010(4) C71 0.041(5) 0.032(4) 0.023(4) -0.012(4) -0.011(4) -0.009(4) C81 0.034(5) 0.038(5) 0.035(5) -0.005(4) -0.015(4) -0.012(4) C82 0.048(6) 0.058(6) 0.024(4) -0.001(5) -0.015(4) -0.006(4) C121 0.021(4) 0.032(4) 0.029(4) -0.007(3) -0.007(3) -0.001(3) C131 0.020(4) 0.030(4) 0.031(4) -0.001(3) -0.002(3) -0.012(3) C132 0.029(4) 0.031(4) 0.040(4) 0.002(3) -0.010(4) -0.016(4) C171 0.026(4) 0.030(3) 0.023(3) -0.005(3) -0.002(3) -0.011(3) C172 0.028(4) 0.037(4) 0.025(4) -0.001(3) -0.012(3) -0.012(3) C173 0.030(4) 0.043(4) 0.028(4) -0.008(4) -0.002(3) -0.017(3) C175 0.058(5) 0.032(4) 0.054(5) -0.007(4) -0.028(4) -0.013(4) C181 0.029(4) 0.034(4) 0.035(4) -0.011(3) -0.003(3) -0.014(3) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku/MSC Inc., 2006)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ni0 N21 1.879(6) yes . . Ni0 N22 1.889(7) yes . . Ni0 N23 1.856(6) yes . . Ni0 N24 1.907(7) yes . . Ni50 N71 1.891(6) yes . . Ni50 N72 1.872(8) yes . . Ni50 N73 1.849(6) yes . . Ni50 N74 1.925(7) yes . . O70 C70 1.223(11) yes . . O631 C631 1.192(9) yes . . O673 C673 1.195(9) yes . . O674 C673 1.327(11) yes . . O674 C675 1.440(10) yes . . O69 C69 1.213(9) yes . . O20 C20 1.244(11) yes . . O131 C131 1.219(9) yes . . O173 C173 1.199(9) yes . . O174 C173 1.355(11) yes . . O174 C175 1.442(9) yes . . O19 C19 1.198(8) yes . . N71 C51 1.357(10) yes . . N71 C54 1.372(10) yes . . N72 C56 1.369(10) yes . . N72 C59 1.403(10) yes . . N73 C61 1.390(11) yes . . N73 C64 1.333(10) yes . . N74 C66 1.373(10) yes . . N74 C69 1.390(10) yes . . N21 C1 1.360(11) yes . . N21 C4 1.375(10) yes . . N22 C6 1.359(10) yes . . N22 C9 1.351(10) yes . . N23 C11 1.390(11) yes . . N23 C14 1.326(11) yes . . N24 C16 1.373(10) yes . . N24 C19 1.395(10) yes . . C51 C52 1.429(10) yes . . C51 C70 1.468(11) yes . . C52 C53 1.361(12) yes . . C52 C521 1.499(12) yes . . C53 C54 1.436(10) yes . . C53 C531 1.503(10) yes . . C54 C55 1.376(12) yes . . C55 C56 1.416(10) yes . . C56 C57 1.421(12) yes . . C57 C58 1.354(10) yes . . C57 C571 1.503(12) yes . . C58 C59 1.407(12) yes . . C58 C581 1.500(12) yes . . C59 C60 1.398(10) yes . . C60 C61 1.389(12) yes . . C61 C62 1.445(10) yes . . C62 C63 1.374(12) yes . . C62 C621 1.498(11) yes . . C63 C64 1.429(10) yes . . C63 C631 1.469(11) yes . . C64 C65 1.394(12) yes . . C65 C66 1.347(11) yes . . C65 C632 1.519(11) yes . . C66 C67 1.539(12) yes . . C67 C68 1.524(10) yes . . C67 C671 1.522(10) yes . . C68 C69 1.538(12) yes . . C68 C681 1.470(10) yes . . C70 C701 1.516(11) yes . . C531 C532 1.528(12) yes . . C581 C582 1.535(11) yes . . C631 C632 1.552(12) yes . . C671 C672 1.533(11) yes . . C672 C673 1.503(10) yes . . C1 C2 1.415(11) yes . . C1 C20 1.462(11) yes . . C2 C3 1.372(12) yes . . C2 C21 1.520(12) yes . . C3 C4 1.447(10) yes . . C3 C31 1.491(11) yes . . C4 C5 1.376(12) yes . . C5 C6 1.393(10) yes . . C6 C7 1.454(12) yes . . C7 C8 1.360(10) yes . . C7 C71 1.503(12) yes . . C8 C9 1.421(12) yes . . C8 C81 1.494(12) yes . . C9 C10 1.419(10) yes . . C10 C11 1.356(12) yes . . C11 C12 1.453(10) yes . . C12 C13 1.369(12) yes . . C12 C121 1.480(10) yes . . C13 C14 1.404(10) yes . . C13 C131 1.471(12) yes . . C14 C15 1.391(13) yes . . C15 C16 1.378(11) yes . . C15 C132 1.531(11) yes . . C16 C17 1.498(12) yes . . C17 C18 1.522(10) yes . . C17 C171 1.524(9) yes . . C18 C19 1.509(12) yes . . C18 C181 1.531(10) yes . . C20 C201 1.490(11) yes . . C31 C32 1.535(12) yes . . C81 C82 1.490(11) yes . . C131 C132 1.536(12) yes . . C171 C172 1.541(11) yes . . C172 C173 1.486(10) yes . . C55 H51 0.950 no . . C60 H52 0.950 no . . C67 H53 1.000 no . . C68 H54 1.000 no . . C701 H86 0.980 no . . C701 H88 0.980 no . . C701 H87 0.980 no . . C521 H57 0.980 no . . C521 H56 0.980 no . . C521 H55 0.980 no . . C531 H59 0.990 no . . C531 H58 0.990 no . . C532 H60 0.980 no . . C532 H61 0.980 no . . C532 H62 0.980 no . . C571 H64 0.980 no . . C571 H65 0.980 no . . C571 H63 0.980 no . . C581 H67 0.990 no . . C581 H66 0.990 no . . C582 H69 0.980 no . . C582 H70 0.980 no . . C582 H68 0.980 no . . C621 H71 0.980 no . . C621 H73 0.980 no . . C621 H72 0.980 no . . C632 H74 0.990 no . . C632 H75 0.990 no . . C671 H76 0.990 no . . C671 H77 0.990 no . . C672 H79 0.990 no . . C672 H78 0.990 no . . C675 H80 0.980 no . . C675 H81 0.980 no . . C675 H82 0.980 no . . C681 H85 0.980 no . . C681 H83 0.980 no . . C681 H84 0.980 no . . C5 H1 0.950 no . . C10 H2 0.950 no . . C17 H3 1.000 no . . C18 H4 1.000 no . . C201 H37 0.980 no . . C201 H38 0.980 no . . C201 H36 0.980 no . . C21 H6 0.980 no . . C21 H7 0.980 no . . C21 H5 0.980 no . . C31 H8 0.990 no . . C31 H9 0.990 no . . C32 H10 0.980 no . . C32 H12 0.980 no . . C32 H11 0.980 no . . C71 H15 0.980 no . . C71 H14 0.980 no . . C71 H13 0.980 no . . C81 H16 0.990 no . . C81 H17 0.990 no . . C82 H19 0.980 no . . C82 H18 0.980 no . . C82 H20 0.980 no . . C121 H22 0.980 no . . C121 H23 0.980 no . . C121 H21 0.980 no . . C132 H25 0.990 no . . C132 H24 0.990 no . . C171 H27 0.990 no . . C171 H26 0.990 no . . C172 H29 0.990 no . . C172 H28 0.990 no . . C175 H31 0.980 no . . C175 H30 0.980 no . . C175 H32 0.980 no . . C181 H33 0.980 no . . C181 H35 0.980 no . . C181 H34 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N21 Ni0 N22 92.7(3) yes . . . N21 Ni0 N23 163.0(3) yes . . . N21 Ni0 N24 90.2(3) yes . . . N22 Ni0 N23 90.6(3) yes . . . N22 Ni0 N24 164.6(3) yes . . . N23 Ni0 N24 91.0(3) yes . . . N71 Ni50 N72 92.3(3) yes . . . N71 Ni50 N73 163.8(3) yes . . . N71 Ni50 N74 91.1(3) yes . . . N72 Ni50 N73 90.9(3) yes . . . N72 Ni50 N74 165.9(3) yes . . . N73 Ni50 N74 89.6(3) yes . . . C673 O674 C675 115.0(6) yes . . . C173 O174 C175 113.8(6) yes . . . Ni50 N71 C51 127.5(6) yes . . . Ni50 N71 C54 124.9(5) yes . . . C51 N71 C54 106.7(6) yes . . . Ni50 N72 C56 126.9(6) yes . . . Ni50 N72 C59 128.4(5) yes . . . C56 N72 C59 103.8(7) yes . . . Ni50 N73 C61 132.1(6) yes . . . Ni50 N73 C64 121.7(6) yes . . . C61 N73 C64 105.3(6) yes . . . Ni50 N74 C66 129.2(5) yes . . . Ni50 N74 C69 120.8(5) yes . . . C66 N74 C69 109.0(7) yes . . . Ni0 N21 C1 126.9(6) yes . . . Ni0 N21 C4 123.2(5) yes . . . C1 N21 C4 107.2(6) yes . . . Ni0 N22 C6 124.3(6) yes . . . Ni0 N22 C9 128.7(5) yes . . . C6 N22 C9 106.4(7) yes . . . Ni0 N23 C11 131.4(6) yes . . . Ni0 N23 C14 122.0(6) yes . . . C11 N23 C14 105.9(6) yes . . . Ni0 N24 C16 128.8(6) yes . . . Ni0 N24 C19 123.0(5) yes . . . C16 N24 C19 107.6(7) yes . . . N71 C51 C52 110.3(7) yes . . . N71 C51 C70 123.9(7) yes . . . C52 C51 C70 125.4(7) yes . . . C51 C52 C53 106.5(7) yes . . . C51 C52 C521 126.8(7) yes . . . C53 C52 C521 126.6(7) yes . . . C52 C53 C54 107.1(7) yes . . . C52 C53 C531 127.5(7) yes . . . C54 C53 C531 125.1(8) yes . . . N71 C54 C53 109.2(7) yes . . . N71 C54 C55 123.7(7) yes . . . C53 C54 C55 126.9(7) yes . . . C54 C55 C56 124.1(7) yes . . . N72 C56 C55 122.4(8) yes . . . N72 C56 C57 111.6(7) yes . . . C55 C56 C57 126.0(7) yes . . . C56 C57 C58 106.5(7) yes . . . C56 C57 C571 125.1(7) yes . . . C58 C57 C571 128.3(8) yes . . . C57 C58 C59 107.5(8) yes . . . C57 C58 C581 127.0(8) yes . . . C59 C58 C581 125.1(7) yes . . . N72 C59 C58 110.6(6) yes . . . N72 C59 C60 122.8(8) yes . . . C58 C59 C60 126.5(8) yes . . . C59 C60 C61 123.9(8) yes . . . N73 C61 C60 120.7(7) yes . . . N73 C61 C62 110.4(7) yes . . . C60 C61 C62 128.7(8) yes . . . C61 C62 C63 105.4(7) yes . . . C61 C62 C621 125.3(8) yes . . . C63 C62 C621 129.3(7) yes . . . C62 C63 C64 106.6(7) yes . . . C62 C63 C631 145.7(7) yes . . . C64 C63 C631 107.7(7) yes . . . N73 C64 C63 112.3(7) yes . . . N73 C64 C65 133.0(7) yes . . . C63 C64 C65 114.6(7) yes . . . C64 C65 C66 119.0(7) yes . . . C64 C65 C632 105.7(7) yes . . . C66 C65 C632 134.8(8) yes . . . N74 C66 C65 120.7(8) yes . . . N74 C66 C67 109.0(6) yes . . . C65 C66 C67 130.1(7) yes . . . C66 C67 C68 101.5(6) yes . . . C66 C67 C671 113.3(6) yes . . . C68 C67 C671 120.0(7) yes . . . C67 C68 C69 103.2(7) yes . . . C67 C68 C681 119.3(6) yes . . . C69 C68 C681 113.9(6) yes . . . O69 C69 N74 125.8(8) yes . . . O69 C69 C68 124.5(7) yes . . . N74 C69 C68 109.8(6) yes . . . O70 C70 C51 121.5(7) yes . . . O70 C70 C701 120.3(7) yes . . . C51 C70 C701 117.7(8) yes . . . C53 C531 C532 110.8(6) yes . . . C58 C581 C582 111.7(7) yes . . . O631 C631 C63 129.5(8) yes . . . O631 C631 C632 125.1(8) yes . . . C63 C631 C632 105.4(6) yes . . . C65 C632 C631 106.5(7) yes . . . C67 C671 C672 115.5(6) yes . . . C671 C672 C673 108.5(6) yes . . . O673 C673 O674 121.6(7) yes . . . O673 C673 C672 124.7(8) yes . . . O674 C673 C672 113.6(7) yes . . . N21 C1 C2 110.0(7) yes . . . N21 C1 C20 123.1(7) yes . . . C2 C1 C20 126.1(7) yes . . . C1 C2 C3 107.7(7) yes . . . C1 C2 C21 127.2(8) yes . . . C3 C2 C21 125.0(7) yes . . . C2 C3 C4 105.9(7) yes . . . C2 C3 C31 129.5(7) yes . . . C4 C3 C31 124.2(8) yes . . . N21 C4 C3 109.1(7) yes . . . N21 C4 C5 122.7(7) yes . . . C3 C4 C5 127.6(7) yes . . . C4 C5 C6 124.3(7) yes . . . N22 C6 C5 124.2(8) yes . . . N22 C6 C7 110.1(7) yes . . . C5 C6 C7 125.7(7) yes . . . C6 C7 C8 105.3(7) yes . . . C6 C7 C71 125.7(7) yes . . . C8 C7 C71 129.0(8) yes . . . C7 C8 C9 107.4(7) yes . . . C7 C8 C81 126.2(8) yes . . . C9 C8 C81 126.3(7) yes . . . N22 C9 C8 110.7(6) yes . . . N22 C9 C10 123.6(8) yes . . . C8 C9 C10 125.7(7) yes . . . C9 C10 C11 123.9(8) yes . . . N23 C11 C10 121.3(7) yes . . . N23 C11 C12 109.1(7) yes . . . C10 C11 C12 129.5(8) yes . . . C11 C12 C13 105.3(7) yes . . . C11 C12 C121 123.3(7) yes . . . C13 C12 C121 131.4(7) yes . . . C12 C13 C14 107.2(7) yes . . . C12 C13 C131 146.1(7) yes . . . C14 C13 C131 106.7(7) yes . . . N23 C14 C13 112.5(8) yes . . . N23 C14 C15 131.9(7) yes . . . C13 C14 C15 115.5(7) yes . . . C14 C15 C16 119.7(7) yes . . . C14 C15 C132 105.8(7) yes . . . C16 C15 C132 133.5(8) yes . . . N24 C16 C15 120.5(8) yes . . . N24 C16 C17 112.6(7) yes . . . C15 C16 C17 126.4(8) yes . . . C16 C17 C18 102.9(6) yes . . . C16 C17 C171 114.3(6) yes . . . C18 C17 C171 115.3(6) yes . . . C17 C18 C19 104.3(6) yes . . . C17 C18 C181 117.7(6) yes . . . C19 C18 C181 111.0(6) yes . . . O19 C19 N24 123.7(8) yes . . . O19 C19 C18 126.3(7) yes . . . N24 C19 C18 109.9(6) yes . . . O20 C20 C1 120.2(7) yes . . . O20 C20 C201 119.5(7) yes . . . C1 C20 C201 120.0(8) yes . . . C3 C31 C32 111.2(6) yes . . . C8 C81 C82 112.0(8) yes . . . O131 C131 C13 129.4(8) yes . . . O131 C131 C132 123.3(8) yes . . . C13 C131 C132 107.2(6) yes . . . C15 C132 C131 104.8(7) yes . . . C17 C171 C172 113.6(5) yes . . . C171 C172 C173 111.5(6) yes . . . O173 C173 O174 121.9(7) yes . . . O173 C173 C172 126.9(8) yes . . . O174 C173 C172 111.2(6) yes . . . C54 C55 H51 117.964 no . . . C56 C55 H51 117.961 no . . . C59 C60 H52 118.074 no . . . C61 C60 H52 118.075 no . . . C66 C67 H53 107.080 no . . . C68 C67 H53 107.083 no . . . C671 C67 H53 107.080 no . . . C67 C68 H54 106.539 no . . . C69 C68 H54 106.539 no . . . C681 C68 H54 106.531 no . . . C70 C701 H86 109.472 no . . . C70 C701 H88 109.477 no . . . C70 C701 H87 109.470 no . . . H86 C701 H88 109.466 no . . . H86 C701 H87 109.466 no . . . H88 C701 H87 109.476 no . . . C52 C521 H57 109.474 no . . . C52 C521 H56 109.475 no . . . C52 C521 H55 109.463 no . . . H57 C521 H56 109.476 no . . . H57 C521 H55 109.477 no . . . H56 C521 H55 109.462 no . . . C53 C531 H59 109.482 no . . . C53 C531 H58 109.487 no . . . C532 C531 H59 109.480 no . . . C532 C531 H58 109.480 no . . . H59 C531 H58 108.052 no . . . C531 C532 H60 109.469 no . . . C531 C532 H61 109.464 no . . . C531 C532 H62 109.469 no . . . H60 C532 H61 109.478 no . . . H60 C532 H62 109.476 no . . . H61 C532 H62 109.471 no . . . C57 C571 H64 109.472 no . . . C57 C571 H65 109.471 no . . . C57 C571 H63 109.463 no . . . H64 C571 H65 109.475 no . . . H64 C571 H63 109.472 no . . . H65 C571 H63 109.474 no . . . C58 C581 H67 109.286 no . . . C58 C581 H66 109.285 no . . . C582 C581 H67 109.290 no . . . C582 C581 H66 109.294 no . . . H67 C581 H66 107.956 no . . . C581 C582 H69 109.471 no . . . C581 C582 H70 109.473 no . . . C581 C582 H68 109.471 no . . . H69 C582 H70 109.471 no . . . H69 C582 H68 109.470 no . . . H70 C582 H68 109.471 no . . . C62 C621 H71 109.468 no . . . C62 C621 H73 109.470 no . . . C62 C621 H72 109.472 no . . . H71 C621 H73 109.472 no . . . H71 C621 H72 109.481 no . . . H73 C621 H72 109.465 no . . . C65 C632 H74 110.425 no . . . C65 C632 H75 110.431 no . . . C631 C632 H74 110.426 no . . . C631 C632 H75 110.423 no . . . H74 C632 H75 108.627 no . . . C67 C671 H76 108.394 no . . . C67 C671 H77 108.387 no . . . C672 C671 H76 108.391 no . . . C672 C671 H77 108.390 no . . . H76 C671 H77 107.452 no . . . C671 C672 H79 109.998 no . . . C671 C672 H78 110.002 no . . . C673 C672 H79 109.999 no . . . C673 C672 H78 109.997 no . . . H79 C672 H78 108.361 no . . . O674 C675 H80 109.471 no . . . O674 C675 H81 109.472 no . . . O674 C675 H82 109.471 no . . . H80 C675 H81 109.472 no . . . H80 C675 H82 109.473 no . . . H81 C675 H82 109.467 no . . . C68 C681 H85 109.469 no . . . C68 C681 H83 109.468 no . . . C68 C681 H84 109.467 no . . . H85 C681 H83 109.476 no . . . H85 C681 H84 109.474 no . . . H83 C681 H84 109.474 no . . . C4 C5 H1 117.876 no . . . C6 C5 H1 117.867 no . . . C9 C10 H2 118.068 no . . . C11 C10 H2 118.059 no . . . C16 C17 H3 108.002 no . . . C18 C17 H3 107.997 no . . . C171 C17 H3 107.991 no . . . C17 C18 H4 107.821 no . . . C19 C18 H4 107.809 no . . . C181 C18 H4 107.811 no . . . C20 C201 H37 109.471 no . . . C20 C201 H38 109.464 no . . . C20 C201 H36 109.477 no . . . H37 C201 H38 109.467 no . . . H37 C201 H36 109.474 no . . . H38 C201 H36 109.475 no . . . C2 C21 H6 109.468 no . . . C2 C21 H7 109.468 no . . . C2 C21 H5 109.477 no . . . H6 C21 H7 109.473 no . . . H6 C21 H5 109.472 no . . . H7 C21 H5 109.469 no . . . C3 C31 H8 109.380 no . . . C3 C31 H9 109.386 no . . . C32 C31 H8 109.389 no . . . C32 C31 H9 109.385 no . . . H8 C31 H9 107.997 no . . . C31 C32 H10 109.466 no . . . C31 C32 H12 109.473 no . . . C31 C32 H11 109.464 no . . . H10 C32 H12 109.477 no . . . H10 C32 H11 109.473 no . . . H12 C32 H11 109.473 no . . . C7 C71 H15 109.470 no . . . C7 C71 H14 109.472 no . . . C7 C71 H13 109.469 no . . . H15 C71 H14 109.470 no . . . H15 C71 H13 109.475 no . . . H14 C71 H13 109.472 no . . . C8 C81 H16 109.206 no . . . C8 C81 H17 109.206 no . . . C82 C81 H16 109.210 no . . . C82 C81 H17 109.208 no . . . H16 C81 H17 107.904 no . . . C81 C82 H19 109.474 no . . . C81 C82 H18 109.473 no . . . C81 C82 H20 109.465 no . . . H19 C82 H18 109.475 no . . . H19 C82 H20 109.472 no . . . H18 C82 H20 109.468 no . . . C12 C121 H22 109.465 no . . . C12 C121 H23 109.465 no . . . C12 C121 H21 109.475 no . . . H22 C121 H23 109.475 no . . . H22 C121 H21 109.471 no . . . H23 C121 H21 109.477 no . . . C15 C132 H25 110.793 no . . . C15 C132 H24 110.794 no . . . C131 C132 H25 110.780 no . . . C131 C132 H24 110.790 no . . . H25 C132 H24 108.855 no . . . C17 C171 H27 108.850 no . . . C17 C171 H26 108.845 no . . . C172 C171 H27 108.858 no . . . C172 C171 H26 108.859 no . . . H27 C171 H26 107.703 no . . . C171 C172 H29 109.327 no . . . C171 C172 H28 109.337 no . . . C173 C172 H29 109.328 no . . . C173 C172 H28 109.330 no . . . H29 C172 H28 107.969 no . . . O174 C175 H31 109.472 no . . . O174 C175 H30 109.472 no . . . O174 C175 H32 109.474 no . . . H31 C175 H30 109.469 no . . . H31 C175 H32 109.473 no . . . H30 C175 H32 109.468 no . . . C18 C181 H33 109.471 no . . . C18 C181 H35 109.468 no . . . C18 C181 H34 109.470 no . . . H33 C181 H35 109.472 no . . . H33 C181 H34 109.473 no . . . H35 C181 H34 109.473 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N21 Ni0 N22 C6 -23.4(5) no . . . . N21 Ni0 N22 C9 167.2(5) no . . . . N22 Ni0 N21 C1 -169.0(5) no . . . . N22 Ni0 N21 C4 32.3(5) no . . . . N21 Ni0 N24 C16 -138.6(5) no . . . . N21 Ni0 N24 C19 51.2(4) no . . . . N24 Ni0 N21 C1 26.2(5) no . . . . N24 Ni0 N21 C4 -132.6(5) no . . . . N22 Ni0 N23 C11 3.0(5) no . . . . N22 Ni0 N23 C14 172.2(5) no . . . . N23 Ni0 N22 C6 173.3(5) no . . . . N23 Ni0 N22 C9 3.9(5) no . . . . N23 Ni0 N24 C16 24.5(5) no . . . . N23 Ni0 N24 C19 -145.8(4) no . . . . N24 Ni0 N23 C11 167.7(5) no . . . . N24 Ni0 N23 C14 -23.1(5) no . . . . N71 Ni50 N72 C56 21.0(5) no . . . . N71 Ni50 N72 C59 -171.5(5) no . . . . N72 Ni50 N71 C51 166.9(5) no . . . . N72 Ni50 N71 C54 -25.8(5) no . . . . N71 Ni50 N74 C66 136.0(5) no . . . . N71 Ni50 N74 C69 -56.9(4) no . . . . N74 Ni50 N71 C51 -26.8(5) no . . . . N74 Ni50 N71 C54 140.5(5) no . . . . N72 Ni50 N73 C61 -2.8(5) no . . . . N72 Ni50 N73 C64 -170.3(5) no . . . . N73 Ni50 N72 C56 -174.9(5) no . . . . N73 Ni50 N72 C59 -7.4(5) no . . . . N73 Ni50 N74 C66 -27.8(5) no . . . . N73 Ni50 N74 C69 139.4(4) no . . . . N74 Ni50 N73 C61 -168.8(5) no . . . . N74 Ni50 N73 C64 23.7(5) no . . . . C675 O674 C673 O673 2.5(9) no . . . . C675 O674 C673 C672 178.2(5) no . . . . C175 O174 C173 O173 6.2(9) no . . . . C175 O174 C173 C172 -170.9(5) no . . . . Ni50 N71 C51 C52 164.1(4) no . . . . Ni50 N71 C51 C70 -22.7(10) no . . . . Ni50 N71 C54 C53 -165.9(4) no . . . . Ni50 N71 C54 C55 19.8(10) no . . . . C51 N71 C54 C53 3.5(8) no . . . . C51 N71 C54 C55 -170.7(6) no . . . . C54 N71 C51 C52 -5.0(8) no . . . . C54 N71 C51 C70 168.2(6) no . . . . Ni50 N72 C56 C55 -9.5(9) no . . . . Ni50 N72 C56 C57 170.3(4) no . . . . Ni50 N72 C59 C58 -169.9(4) no . . . . Ni50 N72 C59 C60 13.1(10) no . . . . C56 N72 C59 C58 -0.2(7) no . . . . C56 N72 C59 C60 -177.2(6) no . . . . C59 N72 C56 C55 -179.5(6) no . . . . C59 N72 C56 C57 0.3(7) no . . . . Ni50 N73 C61 C60 7.8(10) no . . . . Ni50 N73 C61 C62 -168.2(4) no . . . . Ni50 N73 C64 C63 169.7(4) no . . . . Ni50 N73 C64 C65 -14.1(10) no . . . . C61 N73 C64 C63 -0.7(7) no . . . . C61 N73 C64 C65 175.4(7) no . . . . C64 N73 C61 C60 176.8(6) no . . . . C64 N73 C61 C62 0.8(7) no . . . . Ni50 N74 C66 C65 17.4(9) no . . . . Ni50 N74 C66 C67 -167.6(4) no . . . . Ni50 N74 C69 O69 -0.7(9) no . . . . Ni50 N74 C69 C68 -179.0(3) no . . . . C66 N74 C69 O69 168.7(6) no . . . . C66 N74 C69 C68 -9.5(7) no . . . . C69 N74 C66 C65 -150.9(6) no . . . . C69 N74 C66 C67 24.0(7) no . . . . Ni0 N21 C1 C2 -159.6(4) no . . . . Ni0 N21 C1 C20 30.0(10) no . . . . Ni0 N21 C4 C3 161.4(4) no . . . . Ni0 N21 C4 C5 -26.9(10) no . . . . C1 N21 C4 C3 -0.9(8) no . . . . C1 N21 C4 C5 170.8(6) no . . . . C4 N21 C1 C2 1.8(8) no . . . . C4 N21 C1 C20 -168.5(6) no . . . . Ni0 N22 C6 C5 8.3(9) no . . . . Ni0 N22 C6 C7 -169.8(4) no . . . . Ni0 N22 C9 C8 169.5(4) no . . . . Ni0 N22 C9 C10 -8.2(10) no . . . . C6 N22 C9 C8 -1.3(7) no . . . . C6 N22 C9 C10 -179.1(6) no . . . . C9 N22 C6 C5 179.6(6) no . . . . C9 N22 C6 C7 1.5(7) no . . . . Ni0 N23 C11 C10 -5.7(10) no . . . . Ni0 N23 C11 C12 170.6(4) no . . . . Ni0 N23 C14 C13 -170.9(4) no . . . . Ni0 N23 C14 C15 13.2(10) no . . . . C11 N23 C14 C13 0.8(7) no . . . . C11 N23 C14 C15 -175.1(7) no . . . . C14 N23 C11 C10 -176.3(6) no . . . . C14 N23 C11 C12 0.1(7) no . . . . Ni0 N24 C16 C15 -12.2(9) no . . . . Ni0 N24 C16 C17 174.8(4) no . . . . Ni0 N24 C19 O19 12.1(8) no . . . . Ni0 N24 C19 C18 -170.7(3) no . . . . C16 N24 C19 O19 -159.9(6) no . . . . C16 N24 C19 C18 17.3(6) no . . . . C19 N24 C16 C15 159.3(6) no . . . . C19 N24 C16 C17 -13.8(7) no . . . . N71 C51 C52 C53 4.6(8) no . . . . N71 C51 C52 C521 -179.4(6) no . . . . N71 C51 C70 O70 149.1(7) no . . . . N71 C51 C70 C701 -39.4(10) no . . . . C52 C51 C70 O70 -38.8(11) no . . . . C52 C51 C70 C701 132.8(7) no . . . . C70 C51 C52 C53 -168.5(7) no . . . . C70 C51 C52 C521 7.5(12) no . . . . C51 C52 C53 C54 -2.3(8) no . . . . C51 C52 C53 C531 171.8(6) no . . . . C521 C52 C53 C54 -178.2(7) no . . . . C521 C52 C53 C531 -4.1(12) no . . . . C52 C53 C54 N71 -0.7(8) no . . . . C52 C53 C54 C55 173.3(6) no . . . . C52 C53 C531 C532 -90.4(9) no . . . . C54 C53 C531 C532 82.6(8) no . . . . C531 C53 C54 N71 -175.0(6) no . . . . C531 C53 C54 C55 -1.0(11) no . . . . N71 C54 C55 C56 0.1(11) no . . . . C53 C54 C55 C56 -173.0(6) no . . . . C54 C55 C56 N72 -5.7(11) no . . . . C54 C55 C56 C57 174.5(6) no . . . . N72 C56 C57 C58 -0.4(8) no . . . . N72 C56 C57 C571 177.3(6) no . . . . C55 C56 C57 C58 179.4(6) no . . . . C55 C56 C57 C571 -3.0(11) no . . . . C56 C57 C58 C59 0.3(8) no . . . . C56 C57 C58 C581 -173.0(6) no . . . . C571 C57 C58 C59 -177.3(7) no . . . . C571 C57 C58 C581 9.5(12) no . . . . C57 C58 C59 N72 -0.1(8) no . . . . C57 C58 C59 C60 176.8(6) no . . . . C57 C58 C581 C582 75.1(10) no . . . . C59 C58 C581 C582 -97.0(8) no . . . . C581 C58 C59 N72 173.3(6) no . . . . C581 C58 C59 C60 -9.8(12) no . . . . N72 C59 C60 C61 -7.3(11) no . . . . C58 C59 C60 C61 176.2(6) no . . . . C59 C60 C61 N73 -2.8(11) no . . . . C59 C60 C61 C62 172.4(6) no . . . . N73 C61 C62 C63 -0.7(7) no . . . . N73 C61 C62 C621 179.0(5) no . . . . C60 C61 C62 C63 -176.3(7) no . . . . C60 C61 C62 C621 3.4(11) no . . . . C61 C62 C63 C64 0.2(7) no . . . . C61 C62 C63 C631 -179.4(9) no . . . . C621 C62 C63 C64 -179.4(6) no . . . . C621 C62 C63 C631 0.9(15) no . . . . C62 C63 C64 N73 0.3(8) no . . . . C62 C63 C64 C65 -176.6(5) no . . . . C62 C63 C631 O631 -3.5(16) no . . . . C62 C63 C631 C632 176.8(10) no . . . . C64 C63 C631 O631 176.9(7) no . . . . C64 C63 C631 C632 -2.9(7) no . . . . C631 C63 C64 N73 -179.9(5) no . . . . C631 C63 C64 C65 3.2(8) no . . . . N73 C64 C65 C66 -5.3(12) no . . . . N73 C64 C65 C632 -178.0(7) no . . . . C63 C64 C65 C66 170.7(6) no . . . . C63 C64 C65 C632 -2.0(8) no . . . . C64 C65 C66 N74 3.7(10) no . . . . C64 C65 C66 C67 -170.1(6) no . . . . C64 C65 C632 C631 0.0(7) no . . . . C66 C65 C632 C631 -171.0(7) no . . . . C632 C65 C66 N74 173.8(7) no . . . . C632 C65 C66 C67 0.0(13) no . . . . N74 C66 C67 C68 -28.2(6) no . . . . N74 C66 C67 C671 -158.2(5) no . . . . C65 C66 C67 C68 146.1(7) no . . . . C65 C66 C67 C671 16.1(10) no . . . . C66 C67 C68 C69 20.7(6) no . . . . C66 C67 C68 C681 148.2(6) no . . . . C66 C67 C671 C672 -175.9(5) no . . . . C68 C67 C671 C672 64.1(8) no . . . . C671 C67 C68 C69 146.4(6) no . . . . C671 C67 C68 C681 -86.1(8) no . . . . C67 C68 C69 O69 173.2(6) no . . . . C67 C68 C69 N74 -8.5(6) no . . . . C681 C68 C69 O69 42.3(8) no . . . . C681 C68 C69 N74 -139.3(5) no . . . . O631 C631 C632 C65 -178.0(6) no . . . . C63 C631 C632 C65 1.8(7) no . . . . C67 C671 C672 C673 171.8(5) no . . . . C671 C672 C673 O673 -22.8(8) no . . . . C671 C672 C673 O674 161.6(5) no . . . . N21 C1 C2 C3 -2.1(9) no . . . . N21 C1 C2 C21 179.8(6) no . . . . N21 C1 C20 O20 -156.1(7) no . . . . N21 C1 C20 C201 30.3(10) no . . . . C2 C1 C20 O20 35.2(12) no . . . . C2 C1 C20 C201 -138.5(8) no . . . . C20 C1 C2 C3 167.9(7) no . . . . C20 C1 C2 C21 -10.2(13) no . . . . C1 C2 C3 C4 1.5(8) no . . . . C1 C2 C3 C31 -171.7(7) no . . . . C21 C2 C3 C4 179.6(7) no . . . . C21 C2 C3 C31 6.5(13) no . . . . C2 C3 C4 N21 -0.4(8) no . . . . C2 C3 C4 C5 -171.5(7) no . . . . C2 C3 C31 C32 86.9(10) no . . . . C4 C3 C31 C32 -85.1(8) no . . . . C31 C3 C4 N21 173.3(6) no . . . . C31 C3 C4 C5 2.1(11) no . . . . N21 C4 C5 C6 2.2(11) no . . . . C3 C4 C5 C6 172.3(6) no . . . . C4 C5 C6 N22 7.6(11) no . . . . C4 C5 C6 C7 -174.6(6) no . . . . N22 C6 C7 C8 -1.1(8) no . . . . N22 C6 C7 C71 178.3(6) no . . . . C5 C6 C7 C8 -179.2(6) no . . . . C5 C6 C7 C71 0.2(11) no . . . . C6 C7 C8 C9 0.3(7) no . . . . C6 C7 C8 C81 178.1(6) no . . . . C71 C7 C8 C9 -179.1(7) no . . . . C71 C7 C8 C81 -1.2(12) no . . . . C7 C8 C9 N22 0.7(8) no . . . . C7 C8 C9 C10 178.3(6) no . . . . C7 C8 C81 C82 -80.3(10) no . . . . C9 C8 C81 C82 97.1(8) no . . . . C81 C8 C9 N22 -177.2(6) no . . . . C81 C8 C9 C10 0.5(11) no . . . . N22 C9 C10 C11 5.4(11) no . . . . C8 C9 C10 C11 -172.0(6) no . . . . C9 C10 C11 N23 1.5(11) no . . . . C9 C10 C11 C12 -174.1(6) no . . . . N23 C11 C12 C13 -0.9(7) no . . . . N23 C11 C12 C121 179.7(5) no . . . . C10 C11 C12 C13 175.1(7) no . . . . C10 C11 C12 C121 -4.3(11) no . . . . C11 C12 C13 C14 1.3(7) no . . . . C11 C12 C13 C131 177.6(9) no . . . . C121 C12 C13 C14 -179.4(6) no . . . . C121 C12 C13 C131 -3.1(15) no . . . . C12 C13 C14 N23 -1.4(8) no . . . . C12 C13 C14 C15 175.2(5) no . . . . C12 C13 C131 O131 9.4(16) no . . . . C12 C13 C131 C132 -173.8(10) no . . . . C14 C13 C131 O131 -174.3(7) no . . . . C14 C13 C131 C132 2.6(7) no . . . . C131 C13 C14 N23 -179.2(5) no . . . . C131 C13 C14 C15 -2.6(8) no . . . . N23 C14 C15 C16 7.5(12) no . . . . N23 C14 C15 C132 177.3(7) no . . . . C13 C14 C15 C16 -168.4(6) no . . . . C13 C14 C15 C132 1.5(8) no . . . . C14 C15 C16 N24 -7.9(10) no . . . . C14 C15 C16 C17 164.2(6) no . . . . C14 C15 C132 C131 0.3(7) no . . . . C16 C15 C132 C131 168.0(7) no . . . . C132 C15 C16 N24 -174.3(6) no . . . . C132 C15 C16 C17 -2.3(12) no . . . . N24 C16 C17 C18 4.8(7) no . . . . N24 C16 C17 C171 -121.0(6) no . . . . C15 C16 C17 C18 -167.8(6) no . . . . C15 C16 C17 C171 66.4(9) no . . . . C16 C17 C18 C19 5.4(6) no . . . . C16 C17 C18 C181 128.8(6) no . . . . C16 C17 C171 C172 -158.9(5) no . . . . C18 C17 C171 C172 82.2(7) no . . . . C171 C17 C18 C19 130.5(6) no . . . . C171 C17 C18 C181 -106.1(7) no . . . . C17 C18 C19 O19 163.1(6) no . . . . C17 C18 C19 N24 -14.0(6) no . . . . C181 C18 C19 O19 35.4(8) no . . . . C181 C18 C19 N24 -141.7(5) no . . . . O131 C131 C132 C15 175.3(6) no . . . . C13 C131 C132 C15 -1.7(7) no . . . . C17 C171 C172 C173 75.5(6) no . . . . C171 C172 C173 O173 -0.4(9) no . . . . C171 C172 C173 O174 176.6(5) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Ni0 O19 3.169(6) no . . Ni0 C5 3.237(8) no . . Ni0 C10 3.334(8) no . . Ni0 C15 3.295(8) no . . Ni0 C20 3.370(8) no . . Ni0 C201 3.302(8) no . . Ni50 O69 3.156(6) no . . Ni50 C55 3.274(8) no . . Ni50 C60 3.349(9) no . . Ni50 C65 3.318(8) no . . Ni50 C70 3.380(8) no . . Ni50 C701 3.347(8) no . . O70 N71 3.546(10) no . . O70 N74 3.422(8) no . . O70 C52 3.026(10) no . . O70 C67 3.397(9) no . . O70 C68 3.503(9) no . . O70 C69 3.379(8) no . . O70 C521 3.091(10) no . . O70 C681 3.412(9) no . . O631 C62 3.365(10) no . . O631 C64 3.506(9) no . . O673 C671 2.750(9) no . . O673 C675 2.579(12) no . . O69 N71 2.994(9) no . . O69 C51 3.102(9) no . . O69 C54 3.596(10) no . . O69 C66 3.412(9) no . . O69 C67 3.574(9) no . . O69 C681 2.962(10) no . . O20 N21 3.564(10) no . . O20 N24 3.501(8) no . . O20 C2 3.000(10) no . . O20 C18 3.312(9) no . . O20 C19 3.395(8) no . . O20 C21 3.058(10) no . . O20 C171 3.507(9) no . . O131 C12 3.388(10) no . . O131 C14 3.496(9) no . . O173 C17 3.209(9) no . . O173 C132 3.283(11) no . . O173 C171 2.810(8) no . . O173 C175 2.590(11) no . . O19 N21 2.983(9) no . . O19 C1 3.043(9) no . . O19 C2 3.546(9) no . . O19 C4 3.463(10) no . . O19 C16 3.359(9) no . . O19 C17 3.544(9) no . . O19 C181 2.894(10) no . . N71 C56 2.930(11) no . . N71 C69 3.110(11) no . . N71 C701 3.052(10) no . . N72 C54 2.923(10) no . . N72 C61 2.936(9) no . . N73 C59 2.878(11) no . . N73 C66 2.965(11) no . . N73 C631 3.550(10) no . . N74 C51 2.956(9) no . . N74 C64 2.725(9) no . . N74 C70 2.797(9) no . . N74 C701 3.066(9) no . . N21 C6 2.904(11) no . . N21 C19 3.049(10) no . . N21 C201 3.020(10) no . . N22 C4 2.936(10) no . . N22 C11 2.924(10) no . . N23 C9 2.869(11) no . . N23 C16 2.970(12) no . . N23 C131 3.518(10) no . . N24 C1 2.897(9) no . . N24 C14 2.770(10) no . . N24 C20 2.823(9) no . . N24 C201 3.066(9) no . . N24 C171 3.519(10) no . . C51 C55 3.509(12) no . . C51 C69 3.085(10) no . . C52 C55 3.582(12) no . . C52 C532 3.389(12) no . . C54 C70 3.599(11) no . . C54 C532 3.352(10) no . . C55 C58 3.596(11) no . . C55 C59 3.551(10) no . . C55 C531 3.128(10) no . . C55 C571 3.119(13) no . . C56 C60 3.529(10) no . . C57 C60 3.581(11) no . . C57 C582 3.272(11) no . . C59 C582 3.468(12) no . . C60 C63 3.600(12) no . . C60 C64 3.486(12) no . . C60 C581 3.109(13) no . . C60 C621 3.182(11) no . . C61 C65 3.548(13) no . . C62 C65 3.527(12) no . . C65 C69 3.470(10) no . . C65 C671 3.050(12) no . . C66 C70 3.338(10) no . . C66 C701 3.238(11) no . . C67 C70 3.550(11) no . . C67 C632 3.409(11) no . . C68 C672 3.276(11) no . . C69 C70 3.119(10) no . . C70 C521 3.180(11) no . . C521 C531 3.170(13) no . . C571 C581 3.195(11) no . . C621 C631 3.552(12) no . . C632 C671 3.138(11) no . . C671 C681 3.489(9) no . . C672 C681 3.512(10) no . . C1 C5 3.514(12) no . . C1 C19 2.947(10) no . . C2 C5 3.587(12) no . . C2 C32 3.396(13) no . . C4 C20 3.599(12) no . . C4 C32 3.373(11) no . . C5 C8 3.586(11) no . . C5 C9 3.517(10) no . . C5 C31 3.128(10) no . . C5 C71 3.143(13) no . . C6 C10 3.540(10) no . . C7 C82 3.280(11) no . . C9 C82 3.462(12) no . . C10 C13 3.571(12) no . . C10 C14 3.458(12) no . . C10 C81 3.134(13) no . . C10 C121 3.134(10) no . . C11 C15 3.545(13) no . . C12 C15 3.514(12) no . . C15 C19 3.514(10) no . . C15 C171 3.254(11) no . . C16 C20 3.384(10) no . . C16 C201 3.281(11) no . . C17 C132 3.323(10) no . . C17 C173 3.187(11) no . . C18 C20 3.500(11) no . . C18 C172 3.338(11) no . . C19 C20 3.081(9) no . . C20 C21 3.204(11) no . . C21 C31 3.196(13) no . . C71 C81 3.189(11) no . . C121 C131 3.580(12) no . . C132 C171 3.593(10) no . . O70 C21 3.399(12) no . . O631 O174 3.593(7) no . 1_645 O631 C531 3.410(9) no . 1_645 O631 C532 3.294(11) no . 1_645 O631 C172 3.438(9) no . 1_645 O673 C82 3.303(10) no . 1_646 O673 C132 3.321(9) no . 1_645 O674 C521 3.559(10) no . 1_545 O674 C181 3.441(10) no . 1_545 O69 C5 3.480(9) no . 1_556 O69 C31 3.515(10) no . 1_556 O69 C71 3.422(10) no . 1_556 O20 C521 3.504(12) no . . O131 C31 3.306(9) no . 1_465 O131 C32 3.305(11) no . 1_465 O173 C582 3.270(10) no . 1_464 O174 O631 3.593(7) no . 1_465 O174 C631 3.583(9) no . 1_465 O174 C632 3.561(9) no . 1_465 O174 C681 3.338(10) no . 1_565 O19 C55 3.332(9) no . 1_554 O19 C531 3.412(10) no . 1_554 O19 C571 3.386(10) no . 1_554 N72 C8 3.532(10) no . 1_656 N72 C31 3.580(10) no . 1_556 N74 C121 3.586(9) no . 1_646 N22 C58 3.561(10) no . 1_454 N22 C531 3.561(10) no . 1_554 C53 C5 3.304(10) no . 1_556 C54 C5 3.486(10) no . 1_556 C55 O19 3.332(9) no . 1_556 C55 C3 3.325(10) no . 1_556 C55 C4 3.498(10) no . 1_556 C55 C31 3.428(10) no . 1_556 C56 C31 3.369(11) no . 1_556 C57 C9 3.520(10) no . 1_656 C58 N22 3.561(10) no . 1_656 C59 C7 3.524(10) no . 1_656 C60 C131 3.468(10) no . 1_646 C61 C13 3.526(10) no . 1_646 C61 C131 3.515(10) no . 1_646 C64 C12 3.552(9) no . 1_646 C64 C121 3.565(10) no . 1_646 C65 C121 3.516(10) no . 1_646 C66 C121 3.487(9) no . 1_646 C521 O674 3.559(10) no . 1_565 C521 O20 3.504(12) no . . C521 C675 3.576(11) no . 1_565 C531 O631 3.410(9) no . 1_465 C531 O19 3.412(10) no . 1_556 C531 N22 3.561(10) no . 1_556 C531 C5 3.449(10) no . 1_556 C531 C6 3.399(11) no . 1_556 C532 O631 3.294(11) no . 1_465 C571 O19 3.386(10) no . 1_556 C582 O173 3.270(10) no . 1_646 C631 O174 3.583(9) no . 1_645 C632 O174 3.561(9) no . 1_645 C632 C173 3.517(10) no . 1_645 C675 C521 3.576(11) no . 1_545 C675 C181 3.426(11) no . 1_545 C681 O174 3.338(10) no . 1_545 C681 C175 3.584(12) no . 1_545 C3 C55 3.325(10) no . 1_554 C4 C55 3.498(10) no . 1_554 C5 O69 3.480(9) no . 1_554 C5 C53 3.304(10) no . 1_554 C5 C54 3.486(10) no . 1_554 C5 C531 3.449(10) no . 1_554 C6 C531 3.399(11) no . 1_554 C7 C59 3.524(10) no . 1_454 C8 N72 3.532(10) no . 1_454 C9 C57 3.520(10) no . 1_454 C12 C64 3.552(9) no . 1_464 C12 C181 3.594(9) no . 1_455 C13 C61 3.526(10) no . 1_464 C21 O70 3.399(12) no . . C21 C175 3.505(11) no . 1_545 C31 O69 3.515(10) no . 1_554 C31 O131 3.306(9) no . 1_645 C31 N72 3.580(10) no . 1_554 C31 C55 3.428(10) no . 1_554 C31 C56 3.369(11) no . 1_554 C32 O131 3.305(11) no . 1_645 C71 O69 3.422(10) no . 1_554 C82 O673 3.303(10) no . 1_464 C121 N74 3.586(9) no . 1_464 C121 C64 3.565(10) no . 1_464 C121 C65 3.516(10) no . 1_464 C121 C66 3.487(9) no . 1_464 C121 C181 3.394(9) no . 1_455 C131 C60 3.468(10) no . 1_464 C131 C61 3.515(10) no . 1_464 C132 O673 3.321(9) no . 1_465 C172 O631 3.438(9) no . 1_465 C173 C632 3.517(10) no . 1_465 C175 C681 3.584(12) no . 1_565 C175 C21 3.505(11) no . 1_565 C181 O674 3.441(10) no . 1_565 C181 C675 3.426(11) no . 1_565 C181 C12 3.594(9) no . 1_655 C181 C121 3.394(9) no . 1_655 Ni0 H36 2.4992 no . . Ni50 H88 3.4810 no . . Ni50 H87 2.7625 no . . O70 H53 2.6469 no . . O70 H86 2.6576 no . . O70 H88 2.6517 no . . O70 H87 3.1579 no . . O70 H55 2.3721 no . . O70 H84 2.6114 no . . O631 H73 3.5890 no . . O631 H74 2.7437 no . . O631 H75 2.7634 no . . O673 H76 2.8768 no . . O673 H77 2.4500 no . . O673 H79 3.1062 no . . O673 H78 2.9028 no . . O673 H80 2.5599 no . . O673 H81 2.5212 no . . O673 H82 3.5430 no . . O674 H79 2.5039 no . . O674 H78 2.7388 no . . O69 H54 2.7775 no . . O69 H85 2.6424 no . . O69 H84 3.2847 no . . O20 H4 2.5831 no . . O20 H37 2.4808 no . . O20 H38 2.8289 no . . O20 H36 3.1013 no . . O20 H5 2.3393 no . . O20 H27 2.6437 no . . O131 H25 2.7632 no . . O131 H24 2.7146 no . . O173 H3 2.6735 no . . O173 H25 2.6436 no . . O173 H24 3.1137 no . . O173 H26 2.5850 no . . O173 H29 3.0232 no . . O173 H28 3.0200 no . . O173 H31 2.5601 no . . O173 H30 2.5276 no . . O173 H32 3.5569 no . . O174 H29 2.5381 no . . O174 H28 2.5849 no . . O19 H4 2.8228 no . . O19 H33 3.0301 no . . O19 H35 2.6904 no . . N71 H51 3.2548 no . . N71 H87 2.6257 no . . N72 H51 3.2720 no . . N72 H52 3.2926 no . . N73 H52 3.2580 no . . N73 H87 3.5473 no . . N74 H53 2.7441 no . . N74 H54 2.9107 no . . N74 H88 2.8244 no . . N74 H87 3.0525 no . . N21 H1 3.2495 no . . N21 H38 3.4070 no . . N21 H36 2.6612 no . . N22 H1 3.2567 no . . N22 H2 3.2677 no . . N23 H2 3.2372 no . . N23 H36 3.1389 no . . N24 H3 3.0215 no . . N24 H4 2.8856 no . . N24 H37 3.2819 no . . N24 H36 2.6224 no . . N24 H27 3.5667 no . . C51 H86 3.1280 no . . C51 H88 3.2287 no . . C51 H87 2.5579 no . . C51 H57 3.2095 no . . C51 H56 3.2418 no . . C51 H55 2.6901 no . . C52 H59 3.2924 no . . C52 H58 2.7167 no . . C52 H60 3.1790 no . . C53 H51 2.7037 no . . C53 H57 2.8183 no . . C53 H56 2.8356 no . . C53 H55 3.3193 no . . C53 H60 2.6639 no . . C53 H61 2.7161 no . . C53 H62 3.3351 no . . C54 H59 2.7558 no . . C54 H58 3.3657 no . . C54 H61 3.1430 no . . C55 H59 2.8989 no . . C55 H61 3.1286 no . . C55 H63 2.6993 no . . C56 H64 3.1838 no . . C56 H65 3.2285 no . . C56 H63 2.6581 no . . C57 H51 2.7162 no . . C57 H67 2.7596 no . . C57 H66 3.3105 no . . C57 H69 3.1600 no . . C57 H68 3.4126 no . . C58 H52 2.6991 no . . C58 H64 2.8583 no . . C58 H65 2.8419 no . . C58 H63 3.3263 no . . C58 H69 2.8046 no . . C58 H70 3.3374 no . . C58 H68 2.6224 no . . C59 H67 3.2922 no . . C59 H66 2.6793 no . . C59 H68 3.2334 no . . C60 H66 2.7421 no . . C60 H72 2.7788 no . . C61 H71 3.2182 no . . C61 H73 3.2335 no . . C61 H72 2.6720 no . . C62 H52 2.7566 no . . C63 H71 2.8809 no . . C63 H73 2.8696 no . . C63 H72 3.3484 no . . C63 H74 3.0796 no . . C63 H75 3.0569 no . . C64 H88 3.5491 no . . C64 H74 2.9873 no . . C64 H75 2.9879 no . . C65 H53 3.1092 no . . C65 H88 2.9642 no . . C65 H76 3.0755 no . . C65 H77 2.8204 no . . C66 H54 2.7824 no . . C66 H88 2.5899 no . . C66 H87 3.4287 no . . C66 H74 3.0094 no . . C66 H75 2.9281 no . . C66 H76 2.7600 no . . C66 H77 2.7007 no . . C67 H88 3.1651 no . . C67 H74 3.5452 no . . C67 H75 3.3630 no . . C67 H79 2.8601 no . . C67 H78 2.7482 no . . C67 H85 3.3906 no . . C67 H83 2.8772 no . . C67 H84 2.7348 no . . C68 H76 2.8356 no . . C68 H77 3.4395 no . . C68 H79 3.0659 no . . C68 H78 3.4811 no . . C69 H53 2.8170 no . . C69 H85 2.6283 no . . C69 H83 3.3494 no . . C69 H84 2.8173 no . . C70 H53 3.0021 no . . C70 H55 2.7676 no . . C70 H84 3.4137 no . . C701 H53 3.2951 no . . C521 H58 2.8573 no . . C521 H60 3.4014 no . . C531 H51 2.8236 no . . C531 H57 3.1087 no . . C531 H56 3.1882 no . . C532 H51 3.2537 no . . C532 H57 3.4080 no . . C571 H51 2.8141 no . . C571 H67 2.9863 no . . C571 H69 3.1814 no . . C581 H52 2.8159 no . . C581 H64 3.2520 no . . C581 H65 3.1186 no . . C582 H65 3.1858 no . . C621 H52 2.9028 no . . C631 H73 3.5742 no . . C632 H76 3.0722 no . . C632 H77 2.5488 no . . C671 H54 2.6781 no . . C671 H74 3.1909 no . . C671 H75 2.7294 no . . C671 H83 3.3532 no . . C672 H53 2.7503 no . . C672 H54 3.2867 no . . C672 H83 2.9906 no . . C673 H76 2.6891 no . . C673 H77 2.5659 no . . C673 H80 2.5731 no . . C673 H81 2.5673 no . . C673 H82 3.1529 no . . C681 H53 2.6483 no . . C681 H79 3.0851 no . . C681 H78 3.4592 no . . C1 H4 3.5867 no . . C1 H37 3.3353 no . . C1 H38 2.9324 no . . C1 H36 2.6674 no . . C1 H6 3.2510 no . . C1 H7 3.2191 no . . C1 H5 2.7107 no . . C2 H8 2.7569 no . . C2 H9 3.3149 no . . C2 H10 3.1890 no . . C3 H1 2.7230 no . . C3 H6 2.8242 no . . C3 H7 2.8364 no . . C3 H5 3.3354 no . . C3 H10 2.6800 no . . C3 H12 3.3351 no . . C3 H11 2.7138 no . . C4 H8 3.3532 no . . C4 H9 2.7250 no . . C4 H11 3.1616 no . . C5 H9 2.8719 no . . C5 H11 3.1788 no . . C5 H13 2.7323 no . . C6 H15 3.2353 no . . C6 H14 3.2477 no . . C6 H13 2.6895 no . . C7 H1 2.7079 no . . C7 H16 2.7208 no . . C7 H17 3.2967 no . . C7 H19 3.1286 no . . C7 H18 3.4901 no . . C8 H2 2.7167 no . . C8 H15 2.8675 no . . C8 H14 2.8631 no . . C8 H13 3.3375 no . . C8 H19 2.7349 no . . C8 H18 2.6131 no . . C8 H20 3.3091 no . . C9 H16 3.3087 no . . C9 H17 2.7040 no . . C9 H18 3.2412 no . . C10 H17 2.7877 no . . C10 H18 3.4886 no . . C10 H21 2.7166 no . . C11 H22 3.2010 no . . C11 H23 3.1970 no . . C11 H21 2.6207 no . . C12 H2 2.7430 no . . C13 H22 2.8854 no . . C13 H23 2.8808 no . . C13 H21 3.3406 no . . C13 H25 3.0716 no . . C13 H24 3.0939 no . . C14 H36 3.2486 no . . C14 H25 2.9948 no . . C14 H24 2.9981 no . . C15 H3 2.7893 no . . C15 H37 3.4199 no . . C15 H36 3.1756 no . . C15 H26 2.8844 no . . C16 H4 2.9365 no . . C16 H37 3.0844 no . . C16 H36 2.9409 no . . C16 H25 2.9397 no . . C16 H24 3.0510 no . . C16 H27 2.8866 no . . C16 H26 2.5995 no . . C17 H25 3.2372 no . . C17 H24 3.5042 no . . C17 H29 3.3861 no . . C17 H28 2.6711 no . . C17 H33 2.8216 no . . C17 H35 3.4262 no . . C17 H34 2.8371 no . . C18 H27 2.6450 no . . C18 H26 3.3696 no . . C18 H28 3.0114 no . . C19 H3 2.9647 no . . C19 H27 3.5972 no . . C19 H33 2.7080 no . . C19 H35 2.6909 no . . C19 H34 3.3456 no . . C20 H4 3.0753 no . . C20 H5 2.8096 no . . C20 H27 3.2136 no . . C201 H27 3.4196 no . . C21 H8 2.9049 no . . C21 H10 3.3844 no . . C31 H1 2.8290 no . . C31 H6 3.1918 no . . C31 H7 3.1513 no . . C32 H1 3.2986 no . . C32 H7 3.4158 no . . C71 H1 2.8268 no . . C71 H16 2.9585 no . . C71 H19 3.1514 no . . C81 H2 2.8373 no . . C81 H15 3.1779 no . . C81 H14 3.1815 no . . C82 H2 3.5543 no . . C82 H15 3.2382 no . . C121 H2 2.8521 no . . C132 H3 3.2299 no . . C132 H26 2.9354 no . . C171 H4 2.5359 no . . C171 H37 3.2663 no . . C171 H25 3.5922 no . . C171 H24 3.3417 no . . C171 H34 3.4979 no . . C172 H3 2.6075 no . . C172 H4 3.2523 no . . C172 H34 3.3013 no . . C173 H3 2.7896 no . . C173 H27 3.3245 no . . C173 H26 2.6022 no . . C173 H31 2.5602 no . . C173 H30 2.5806 no . . C173 H32 3.1693 no . . C181 H3 2.5914 no . . C181 H28 3.1581 no . . H51 H59 2.3725 no . . H51 H61 2.7228 no . . H51 H64 3.4505 no . . H51 H65 3.4607 no . . H51 H63 2.1403 no . . H52 H67 3.5969 no . . H52 H66 2.1852 no . . H52 H68 3.4315 no . . H52 H71 3.5273 no . . H52 H73 3.5620 no . . H52 H72 2.2450 no . . H53 H54 2.8165 no . . H53 H88 2.6819 no . . H53 H76 2.8498 no . . H53 H77 2.3519 no . . H53 H79 3.1460 no . . H53 H78 2.5439 no . . H53 H85 3.5275 no . . H53 H83 2.9777 no . . H53 H84 2.4324 no . . H54 H76 2.5322 no . . H54 H77 3.5777 no . . H54 H79 2.9052 no . . H54 H85 2.3472 no . . H54 H83 2.2265 no . . H54 H84 2.8013 no . . H57 H58 2.7820 no . . H57 H60 2.7887 no . . H56 H58 2.6298 no . . H59 H60 2.8673 no . . H59 H61 2.3592 no . . H59 H62 2.3892 no . . H58 H60 2.3989 no . . H58 H61 2.8667 no . . H58 H62 2.3501 no . . H64 H67 2.7713 no . . H64 H69 3.5456 no . . H65 H67 2.9304 no . . H65 H69 2.5022 no . . H67 H69 2.3163 no . . H67 H70 2.4446 no . . H67 H68 2.8647 no . . H66 H69 2.8623 no . . H66 H70 2.3065 no . . H66 H68 2.4567 no . . H74 H76 3.3837 no . . H74 H77 2.3765 no . . H75 H76 2.4340 no . . H75 H77 2.2397 no . . H76 H79 2.3434 no . . H76 H78 2.8732 no . . H77 H79 2.8709 no . . H77 H78 2.4356 no . . H79 H83 2.3837 no . . H79 H84 3.5090 no . . H78 H83 2.9811 no . . H78 H84 3.4391 no . . H1 H9 2.3490 no . . H1 H11 2.7907 no . . H1 H15 3.4363 no . . H1 H14 3.5016 no . . H1 H13 2.1646 no . . H2 H17 2.2390 no . . H2 H18 3.2327 no . . H2 H22 3.5098 no . . H2 H23 3.4753 no . . H2 H21 2.1781 no . . H3 H4 2.7749 no . . H3 H25 2.8528 no . . H3 H24 3.5424 no . . H3 H27 2.8446 no . . H3 H26 2.4880 no . . H3 H29 3.5609 no . . H3 H28 2.6507 no . . H3 H33 2.5214 no . . H3 H35 3.5321 no . . H3 H34 2.6958 no . . H4 H27 2.2537 no . . H4 H26 3.4158 no . . H4 H28 2.9010 no . . H4 H33 2.8633 no . . H4 H35 2.3525 no . . H4 H34 2.3635 no . . H37 H27 2.7716 no . . H37 H26 3.0436 no . . H6 H8 2.6489 no . . H7 H8 2.8569 no . . H7 H10 2.7737 no . . H8 H10 2.3978 no . . H8 H12 2.3617 no . . H8 H11 2.8719 no . . H9 H10 2.8723 no . . H9 H12 2.3872 no . . H9 H11 2.3718 no . . H15 H16 3.0005 no . . H15 H19 2.5272 no . . H14 H16 2.6675 no . . H14 H19 3.4244 no . . H16 H19 2.2954 no . . H16 H18 2.8337 no . . H16 H20 2.3771 no . . H17 H19 2.8320 no . . H17 H18 2.3902 no . . H17 H20 2.2838 no . . H25 H26 3.0659 no . . H24 H26 2.4929 no . . H27 H29 2.2894 no . . H27 H28 2.4732 no . . H26 H29 2.4680 no . . H26 H28 2.8717 no . . H28 H34 2.4895 no . . Ni0 H59 2.9866 no . 1_554 Ni0 H64 3.5232 no . 1_454 Ni0 H67 3.4850 no . 1_454 Ni50 H9 3.0852 no . 1_556 Ni50 H16 3.3028 no . 1_656 Ni50 H22 3.4173 no . 1_646 O70 H69 3.0938 no . 1_554 O70 H80 3.4286 no . 1_565 O70 H6 3.2606 no . . O70 H5 2.7985 no . . O631 H58 2.7176 no . 1_645 O631 H60 3.3095 no . 1_645 O631 H62 2.7643 no . 1_645 O631 H83 3.2599 no . 1_655 O631 H18 3.3524 no . 1_646 O631 H29 2.4976 no . 1_645 O673 H37 3.3222 no . 1_645 O673 H18 3.3870 no . 1_646 O673 H20 2.4412 no . 1_646 O673 H24 2.4005 no . 1_645 O673 H26 2.9560 no . 1_645 O674 H57 2.7474 no . 1_545 O674 H55 3.5991 no . 1_545 O674 H60 3.4978 no . 1_545 O674 H4 3.4216 no . 1_545 O674 H24 3.5453 no . 1_645 O674 H28 2.8031 no . 1_545 O674 H35 3.4727 no . 1_545 O674 H34 2.7087 no . 1_545 O69 H71 2.9608 no . 1_455 O69 H1 2.5323 no . 1_556 O69 H9 2.6651 no . 1_556 O69 H12 3.5722 no . 1_556 O69 H11 3.3634 no . 1_556 O69 H13 2.4695 no . 1_556 O69 H22 3.4136 no . 1_646 O20 H56 3.3397 no . . O20 H55 2.8919 no . . O20 H19 2.9879 no . 1_556 O20 H32 3.5461 no . 1_545 O131 H68 2.9575 no . 1_464 O131 H78 3.4645 no . 1_465 O131 H8 2.6013 no . 1_465 O131 H10 3.4163 no . 1_465 O131 H12 2.7632 no . 1_465 O131 H33 3.5156 no . 1_455 O131 H34 3.0779 no . 1_455 O173 H66 3.1395 no . 1_464 O173 H70 2.5658 no . 1_464 O173 H68 3.3107 no . 1_464 O173 H74 2.8710 no . 1_465 O173 H10 3.1591 no . 1_565 O174 H74 2.7931 no . 1_465 O174 H79 3.4938 no . 1_565 O174 H83 2.5889 no . 1_565 O174 H84 3.3596 no . 1_565 O174 H7 3.0445 no . 1_565 O174 H10 3.2335 no . 1_565 O19 H51 2.3876 no . 1_554 O19 H59 2.5595 no . 1_554 O19 H61 3.2642 no . 1_554 O19 H62 3.5731 no . 1_554 O19 H63 2.4277 no . 1_554 O19 H73 3.5966 no . 1_464 O19 H23 3.4306 no . 1_655 N71 H9 3.2050 no . 1_556 N71 H16 3.0026 no . 1_656 N71 H17 3.3074 no . 1_656 N72 H8 3.1369 no . 1_556 N72 H9 3.1083 no . 1_556 N72 H14 3.5707 no . 1_656 N72 H16 3.3637 no . 1_656 N73 H14 3.0271 no . 1_656 N73 H22 3.0055 no . 1_646 N74 H22 2.6494 no . 1_646 N21 H59 3.2215 no . 1_554 N21 H67 2.9871 no . 1_454 N21 H66 3.4516 no . 1_454 N22 H59 3.1054 no . 1_554 N22 H58 3.1207 no . 1_554 N22 H64 3.4445 no . 1_454 N22 H67 3.5191 no . 1_454 N23 H64 3.0477 no . 1_454 N23 H73 3.2642 no . 1_464 N24 H59 3.5517 no . 1_554 N24 H73 2.9370 no . 1_464 C51 H80 3.5964 no . 1_565 C51 H16 3.4746 no . 1_656 C52 H80 3.5511 no . 1_565 C52 H15 3.4016 no . 1_556 C52 H13 3.5880 no . 1_556 C53 H1 3.1932 no . 1_556 C54 H1 3.2009 no . 1_556 C54 H9 3.0466 no . 1_556 C54 H16 3.5460 no . 1_656 C54 H17 3.2127 no . 1_656 C55 H8 3.4595 no . 1_556 C55 H9 2.9611 no . 1_556 C55 H17 3.3419 no . 1_656 C56 H8 3.0045 no . 1_556 C56 H9 3.0499 no . 1_556 C56 H17 3.5833 no . 1_656 C57 H6 3.2321 no . 1_556 C57 H8 3.3227 no . 1_556 C58 H8 3.5814 no . 1_556 C59 H8 3.4631 no . 1_556 C59 H14 3.5564 no . 1_656 C60 H14 3.1870 no . 1_656 C60 H13 3.5850 no . 1_656 C60 H25 3.0044 no . 1_646 C61 H14 2.8971 no . 1_656 C61 H13 3.5809 no . 1_656 C61 H25 3.5712 no . 1_646 C62 H85 3.3268 no . 1_655 C62 H14 3.3500 no . 1_656 C63 H85 3.4036 no . 1_655 C64 H14 3.4688 no . 1_656 C64 H22 2.9180 no . 1_646 C65 H22 2.9048 no . 1_646 C65 H21 3.4116 no . 1_646 C65 H31 3.3969 no . 1_645 C66 H22 2.7349 no . 1_646 C66 H21 3.3842 no . 1_646 C67 H22 3.5521 no . 1_646 C68 H62 3.5391 no . 1_545 C68 H71 3.1339 no . 1_455 C68 H22 3.3642 no . 1_646 C69 H71 3.2997 no . 1_455 C69 H9 3.4993 no . 1_556 C69 H13 3.3652 no . 1_556 C69 H22 2.8827 no . 1_646 C70 H80 3.2500 no . 1_565 C701 H69 3.3629 no . 1_554 C701 H70 3.4525 no . 1_554 C701 H80 3.4277 no . 1_565 C701 H38 3.1379 no . 1_655 C701 H16 2.9926 no . 1_656 C701 H31 3.2886 no . 1_645 C521 H80 3.2866 no . 1_565 C521 H82 3.3528 no . 1_565 C521 H15 2.9987 no . 1_556 C521 H19 3.3917 no . 1_556 C521 H27 3.5947 no . . C532 H54 3.1771 no . 1_565 C532 H76 3.0855 no . 1_565 C532 H79 3.2500 no . 1_565 C532 H21 3.1833 no . 1_656 C571 H82 3.4152 no . 1_566 C571 H6 3.0760 no . 1_556 C571 H35 3.2988 no . 1_556 C581 H38 3.4673 no . 1_656 C581 H30 3.5599 no . 1_646 C582 H86 3.5326 no . 1_556 C582 H88 3.3970 no . 1_556 C582 H6 3.1788 no . 1_556 C582 H25 3.3298 no . 1_646 C582 H31 3.4597 no . 1_646 C582 H30 3.5918 no . 1_646 C621 H54 3.5171 no . 1_655 C621 H62 3.3660 no . 1_645 C621 H85 3.4139 no . 1_655 C621 H3 3.5644 no . 1_646 C621 H11 3.2988 no . 1_656 C631 H83 3.5155 no . 1_655 C631 H29 3.0683 no . 1_645 C632 H18 3.3356 no . 1_646 C632 H29 3.1676 no . 1_645 C632 H31 3.3084 no . 1_645 C671 H60 3.2198 no . 1_545 C672 H60 3.0068 no . 1_545 C672 H24 3.4866 no . 1_645 C672 H28 3.4581 no . 1_545 C673 H57 3.5534 no . 1_545 C673 H60 3.2279 no . 1_545 C673 H20 3.4415 no . 1_646 C673 H24 2.8536 no . 1_645 C675 H57 3.0795 no . 1_545 C675 H55 3.2543 no . 1_545 C675 H65 3.4858 no . 1_544 C675 H4 3.2565 no . 1_545 C675 H35 3.0777 no . 1_545 C675 H34 3.0380 no . 1_545 C681 H71 3.2510 no . 1_455 C681 H13 3.3335 no . 1_556 C681 H32 2.9223 no . 1_545 C1 H67 3.4346 no . 1_454 C1 H30 3.2030 no . 1_545 C2 H65 3.5987 no . 1_554 C2 H30 2.9764 no . 1_545 C3 H51 3.2085 no . 1_554 C3 H30 3.5897 no . 1_545 C4 H51 3.2234 no . 1_554 C4 H59 3.0459 no . 1_554 C4 H67 3.5397 no . 1_454 C4 H66 3.3744 no . 1_454 C5 H59 2.9867 no . 1_554 C5 H58 3.5086 no . 1_554 C5 H66 3.4834 no . 1_454 C6 H59 3.0810 no . 1_554 C6 H58 3.0684 no . 1_554 C7 H56 3.1264 no . 1_554 C7 H58 3.4243 no . 1_554 C8 H56 3.5465 no . 1_554 C9 H58 3.4696 no . 1_554 C9 H64 3.4199 no . 1_454 C10 H64 3.1455 no . 1_454 C10 H75 3.2950 no . 1_464 C11 H64 2.9604 no . 1_454 C12 H64 3.5413 no . 1_454 C12 H33 3.4027 no . 1_455 C12 H35 2.9912 no . 1_455 C13 H81 3.4602 no . 1_465 C13 H35 3.1475 no . 1_455 C14 H64 3.5745 no . 1_454 C14 H73 3.1696 no . 1_464 C14 H81 3.3834 no . 1_465 C15 H73 3.1353 no . 1_464 C15 H72 3.4840 no . 1_464 C15 H81 3.4737 no . 1_465 C16 H73 2.9448 no . 1_464 C16 H72 3.4603 no . 1_464 C17 H73 3.5775 no . 1_464 C18 H82 3.1257 no . 1_565 C19 H51 3.5658 no . 1_554 C19 H59 3.3655 no . 1_554 C19 H63 3.2869 no . 1_554 C19 H73 3.2152 no . 1_464 C20 H30 3.3628 no . 1_545 C201 H86 3.0823 no . 1_455 C201 H67 3.0524 no . 1_454 C201 H81 3.5377 no . 1_465 C201 H19 3.4271 no . 1_556 C201 H20 3.3311 no . 1_556 C21 H65 3.1591 no . 1_554 C21 H69 3.3761 no . 1_554 C21 H84 3.3704 no . . C21 H30 3.0839 no . 1_545 C21 H32 3.1912 no . 1_545 C32 H72 3.2068 no . 1_454 C32 H3 3.2342 no . 1_545 C32 H33 3.0084 no . 1_545 C32 H34 3.3378 no . 1_545 C71 H56 2.9976 no . 1_554 C71 H85 2.9755 no . 1_554 C81 H87 3.0440 no . 1_454 C82 H56 3.2221 no . 1_554 C82 H75 3.4333 no . 1_464 C82 H37 3.0315 no . 1_554 C82 H27 3.1132 no . 1_554 C82 H26 3.4190 no . 1_554 C121 H54 3.3137 no . 1_464 C121 H61 3.2475 no . 1_454 C121 H12 3.5849 no . 1_465 C121 H33 2.8442 no . 1_455 C121 H35 3.0596 no . 1_455 C131 H68 3.4209 no . 1_464 C131 H81 3.5077 no . 1_465 C131 H34 3.4123 no . 1_455 C132 H52 3.3802 no . 1_464 C132 H68 3.1996 no . 1_464 C132 H81 3.5480 no . 1_465 C171 H19 3.5865 no . 1_556 C171 H18 3.3767 no . 1_556 C171 H20 3.5554 no . 1_556 C172 H57 3.5982 no . . C172 H74 3.0497 no . 1_465 C172 H79 3.5442 no . 1_565 C173 H70 3.5161 no . 1_464 C173 H74 2.5961 no . 1_465 C173 H10 3.0461 no . 1_565 C175 H88 3.4847 no . 1_465 C175 H70 3.0834 no . 1_464 C175 H74 3.1633 no . 1_465 C175 H83 3.1696 no . 1_565 C175 H84 3.3606 no . 1_565 C175 H38 3.5759 no . 1_565 C175 H7 2.9407 no . 1_565 C175 H5 3.4521 no . 1_565 C181 H63 3.5726 no . 1_554 C181 H81 3.3912 no . 1_565 C181 H82 2.9639 no . 1_565 C181 H12 2.8470 no . 1_565 C181 H23 2.5302 no . 1_655 H51 O19 2.3876 no . 1_556 H51 C3 3.2085 no . 1_556 H51 C4 3.2234 no . 1_556 H51 C19 3.5658 no . 1_556 H51 H9 3.4262 no . 1_556 H52 C132 3.3802 no . 1_646 H52 H1 3.5420 no . 1_656 H52 H11 2.9120 no . 1_656 H52 H25 2.5732 no . 1_646 H53 H69 3.3301 no . 1_554 H53 H70 3.3884 no . 1_554 H53 H68 3.5819 no . 1_554 H54 C532 3.1771 no . 1_545 H54 C621 3.5171 no . 1_455 H54 C121 3.3137 no . 1_646 H54 H60 3.1552 no . 1_545 H54 H61 3.3062 no . 1_545 H54 H62 2.5844 no . 1_545 H54 H71 2.5552 no . 1_455 H54 H22 2.9873 no . 1_646 H54 H23 3.4258 no . 1_646 H54 H21 2.9958 no . 1_646 H86 C582 3.5326 no . 1_554 H86 C201 3.0823 no . 1_655 H86 H69 2.9974 no . 1_554 H86 H70 3.2294 no . 1_554 H86 H80 2.8233 no . 1_565 H86 H37 3.1317 no . 1_655 H86 H38 2.2522 no . 1_655 H86 H36 3.5773 no . 1_655 H86 H16 3.1826 no . 1_656 H86 H20 3.4681 no . 1_656 H86 H31 3.3238 no . 1_645 H88 C582 3.3970 no . 1_554 H88 C175 3.4847 no . 1_645 H88 H69 3.0733 no . 1_554 H88 H70 2.8189 no . 1_554 H88 H38 3.3908 no . 1_655 H88 H31 2.5829 no . 1_645 H87 C81 3.0440 no . 1_656 H87 H38 3.4428 no . 1_655 H87 H14 3.2830 no . 1_656 H87 H16 2.1028 no . 1_656 H87 H17 3.3828 no . 1_656 H87 H19 3.5937 no . 1_656 H87 H20 3.4855 no . 1_656 H87 H31 3.5014 no . 1_645 H57 O674 2.7474 no . 1_565 H57 C673 3.5534 no . 1_565 H57 C675 3.0795 no . 1_565 H57 C172 3.5982 no . . H57 H79 3.5545 no . 1_565 H57 H80 2.9578 no . 1_565 H57 H82 2.9803 no . 1_565 H57 H27 3.2694 no . . H57 H29 3.1398 no . . H57 H28 3.3321 no . . H56 O20 3.3397 no . . H56 C7 3.1264 no . 1_556 H56 C8 3.5465 no . 1_556 H56 C71 2.9976 no . 1_556 H56 C82 3.2221 no . 1_556 H56 H15 2.2828 no . 1_556 H56 H13 3.3155 no . 1_556 H56 H19 2.5192 no . 1_556 H56 H18 3.1351 no . 1_556 H56 H27 3.3435 no . . H55 O674 3.5991 no . 1_565 H55 O20 2.8919 no . . H55 C675 3.2543 no . 1_565 H55 H80 2.9832 no . 1_565 H55 H82 2.8424 no . 1_565 H55 H4 3.5096 no . . H55 H5 3.1753 no . . H55 H15 3.1039 no . 1_556 H55 H19 3.5842 no . 1_556 H55 H27 3.5884 no . . H59 Ni0 2.9866 no . 1_556 H59 O19 2.5595 no . 1_556 H59 N21 3.2215 no . 1_556 H59 N22 3.1054 no . 1_556 H59 N24 3.5517 no . 1_556 H59 C4 3.0459 no . 1_556 H59 C5 2.9867 no . 1_556 H59 C6 3.0810 no . 1_556 H59 C19 3.3655 no . 1_556 H59 H1 3.4576 no . 1_556 H58 O631 2.7176 no . 1_465 H58 N22 3.1207 no . 1_556 H58 C5 3.5086 no . 1_556 H58 C6 3.0684 no . 1_556 H58 C7 3.4243 no . 1_556 H58 C9 3.4696 no . 1_556 H60 O631 3.3095 no . 1_465 H60 O674 3.4978 no . 1_565 H60 C671 3.2198 no . 1_565 H60 C672 3.0068 no . 1_565 H60 C673 3.2279 no . 1_565 H60 H54 3.1552 no . 1_565 H60 H76 2.5861 no . 1_565 H60 H79 2.4274 no . 1_565 H60 H21 3.5576 no . 1_656 H61 O19 3.2642 no . 1_556 H61 C121 3.2475 no . 1_656 H61 H54 3.3062 no . 1_565 H61 H76 2.9093 no . 1_565 H61 H2 2.8900 no . 1_656 H61 H17 3.3116 no . 1_656 H61 H23 3.2580 no . 1_656 H61 H21 2.4213 no . 1_656 H62 O631 2.7643 no . 1_465 H62 O19 3.5731 no . 1_556 H62 C68 3.5391 no . 1_565 H62 C621 3.3660 no . 1_465 H62 H54 2.5844 no . 1_565 H62 H71 2.8867 no . 1_465 H62 H73 2.9903 no . 1_465 H62 H76 3.2856 no . 1_565 H62 H79 3.2714 no . 1_565 H62 H83 3.5710 no . 1_565 H62 H23 3.5713 no . 1_656 H62 H21 3.1868 no . 1_656 H64 Ni0 3.5232 no . 1_656 H64 N22 3.4445 no . 1_656 H64 N23 3.0477 no . 1_656 H64 C9 3.4199 no . 1_656 H64 C10 3.1455 no . 1_656 H64 C11 2.9604 no . 1_656 H64 C12 3.5413 no . 1_656 H64 C14 3.5745 no . 1_656 H64 H81 3.1488 no . 1_566 H64 H82 3.3581 no . 1_566 H64 H36 3.1768 no . 1_656 H64 H35 3.1560 no . 1_556 H65 C675 3.4858 no . 1_566 H65 C2 3.5987 no . 1_556 H65 C21 3.1591 no . 1_556 H65 H81 3.3880 no . 1_566 H65 H82 2.9002 no . 1_566 H65 H6 2.3870 no . 1_556 H65 H5 3.3037 no . 1_556 H65 H35 3.5025 no . 1_556 H63 O19 2.4277 no . 1_556 H63 C19 3.2869 no . 1_556 H63 C181 3.5726 no . 1_556 H63 H82 3.4480 no . 1_566 H63 H6 3.3105 no . 1_556 H63 H35 2.7429 no . 1_556 H67 Ni0 3.4850 no . 1_656 H67 N21 2.9871 no . 1_656 H67 N22 3.5191 no . 1_656 H67 C1 3.4346 no . 1_656 H67 C4 3.5397 no . 1_656 H67 C201 3.0524 no . 1_656 H67 H38 2.6321 no . 1_656 H67 H36 2.6970 no . 1_656 H67 H30 3.4065 no . 1_646 H66 O173 3.1395 no . 1_646 H66 N21 3.4516 no . 1_656 H66 C4 3.3744 no . 1_656 H66 C5 3.4834 no . 1_656 H66 H11 3.2701 no . 1_656 H66 H25 3.1542 no . 1_646 H66 H30 3.1550 no . 1_646 H69 O70 3.0938 no . 1_556 H69 C701 3.3629 no . 1_556 H69 C21 3.3761 no . 1_556 H69 H53 3.3301 no . 1_556 H69 H86 2.9974 no . 1_556 H69 H88 3.0733 no . 1_556 H69 H38 3.4977 no . 1_656 H69 H6 2.4978 no . 1_556 H70 O173 2.5658 no . 1_646 H70 C701 3.4525 no . 1_556 H70 C173 3.5161 no . 1_646 H70 C175 3.0834 no . 1_646 H70 H53 3.3884 no . 1_556 H70 H86 3.2294 no . 1_556 H70 H88 2.8189 no . 1_556 H70 H38 3.4417 no . 1_656 H70 H25 3.3585 no . 1_646 H70 H31 2.5066 no . 1_646 H70 H30 2.8244 no . 1_646 H68 O131 2.9575 no . 1_646 H68 O173 3.3107 no . 1_646 H68 C131 3.4209 no . 1_646 H68 C132 3.1996 no . 1_646 H68 H53 3.5819 no . 1_556 H68 H78 3.4700 no . 1_556 H68 H6 3.0428 no . 1_556 H68 H8 3.5036 no . 1_556 H68 H25 2.6970 no . 1_646 H68 H24 3.1552 no . 1_646 H71 O69 2.9608 no . 1_655 H71 C68 3.1339 no . 1_655 H71 C69 3.2997 no . 1_655 H71 C681 3.2510 no . 1_655 H71 H54 2.5552 no . 1_655 H71 H62 2.8867 no . 1_645 H71 H85 2.6928 no . 1_655 H71 H83 3.4804 no . 1_655 H71 H11 3.3961 no . 1_656 H71 H13 3.5416 no . 1_656 H71 H23 3.5265 no . 1_746 H73 O19 3.5966 no . 1_646 H73 N23 3.2642 no . 1_646 H73 N24 2.9370 no . 1_646 H73 C14 3.1696 no . 1_646 H73 C15 3.1353 no . 1_646 H73 C16 2.9448 no . 1_646 H73 C17 3.5775 no . 1_646 H73 C19 3.2152 no . 1_646 H73 H62 2.9903 no . 1_645 H73 H3 3.2940 no . 1_646 H73 H33 3.3843 no . 1_646 H72 C15 3.4840 no . 1_646 H72 C16 3.4603 no . 1_646 H72 C32 3.2068 no . 1_656 H72 H3 2.9321 no . 1_646 H72 H12 3.1802 no . 1_656 H72 H11 2.4216 no . 1_656 H72 H25 3.2220 no . 1_646 H72 H33 3.3390 no . 1_646 H74 O173 2.8710 no . 1_645 H74 O174 2.7931 no . 1_645 H74 C172 3.0497 no . 1_645 H74 C173 2.5961 no . 1_645 H74 C175 3.1633 no . 1_645 H74 H18 3.4741 no . 1_646 H74 H26 3.2891 no . 1_645 H74 H29 2.6606 no . 1_645 H74 H31 2.6110 no . 1_645 H75 C10 3.2950 no . 1_646 H75 C82 3.4333 no . 1_646 H75 H2 2.8976 no . 1_646 H75 H18 2.6152 no . 1_646 H75 H20 3.5617 no . 1_646 H75 H21 3.2990 no . 1_646 H75 H29 3.3563 no . 1_645 H76 C532 3.0855 no . 1_545 H76 H60 2.5861 no . 1_545 H76 H61 2.9093 no . 1_545 H76 H62 3.2856 no . 1_545 H76 H2 3.3599 no . 1_646 H76 H22 3.5760 no . 1_646 H76 H21 2.8420 no . 1_646 H77 H24 3.2501 no . 1_645 H77 H26 3.5895 no . 1_645 H79 O174 3.4938 no . 1_545 H79 C532 3.2500 no . 1_545 H79 C172 3.5442 no . 1_545 H79 H57 3.5545 no . 1_545 H79 H60 2.4274 no . 1_545 H79 H62 3.2714 no . 1_545 H79 H29 3.3087 no . 1_545 H79 H28 2.9493 no . 1_545 H78 O131 3.4645 no . 1_645 H78 H68 3.4700 no . 1_554 H78 H7 3.3452 no . . H78 H24 3.2588 no . 1_645 H78 H28 3.3692 no . 1_545 H80 O70 3.4286 no . 1_545 H80 C51 3.5964 no . 1_545 H80 C52 3.5511 no . 1_545 H80 C70 3.2500 no . 1_545 H80 C701 3.4277 no . 1_545 H80 C521 3.2866 no . 1_545 H80 H86 2.8233 no . 1_545 H80 H57 2.9578 no . 1_545 H80 H55 2.9832 no . 1_545 H80 H37 3.3008 no . 1_645 H80 H38 3.5228 no . 1_645 H80 H20 3.2317 no . 1_646 H81 C13 3.4602 no . 1_645 H81 C14 3.3834 no . 1_645 H81 C15 3.4737 no . 1_645 H81 C201 3.5377 no . 1_645 H81 C131 3.5077 no . 1_645 H81 C132 3.5480 no . 1_645 H81 C181 3.3912 no . 1_545 H81 H64 3.1488 no . 1_544 H81 H65 3.3880 no . 1_544 H81 H37 3.1978 no . 1_645 H81 H36 3.1785 no . 1_645 H81 H24 3.1727 no . 1_645 H81 H35 2.8625 no . 1_545 H81 H34 3.0624 no . 1_545 H82 C521 3.3528 no . 1_545 H82 C571 3.4152 no . 1_544 H82 C18 3.1257 no . 1_545 H82 C181 2.9639 no . 1_545 H82 H57 2.9803 no . 1_545 H82 H55 2.8424 no . 1_545 H82 H64 3.3581 no . 1_544 H82 H65 2.9002 no . 1_544 H82 H63 3.4480 no . 1_544 H82 H4 2.4250 no . 1_545 H82 H35 2.6108 no . 1_545 H82 H34 2.8059 no . 1_545 H85 C62 3.3268 no . 1_455 H85 C63 3.4036 no . 1_455 H85 C621 3.4139 no . 1_455 H85 C71 2.9755 no . 1_556 H85 H71 2.6928 no . 1_455 H85 H15 3.0068 no . 1_556 H85 H14 2.9118 no . 1_556 H85 H13 2.5207 no . 1_556 H85 H32 2.9324 no . 1_545 H83 O631 3.2599 no . 1_455 H83 O174 2.5889 no . 1_545 H83 C631 3.5155 no . 1_455 H83 C175 3.1696 no . 1_545 H83 H62 3.5710 no . 1_545 H83 H71 3.4804 no . 1_455 H83 H7 3.5413 no . . H83 H32 2.7546 no . 1_545 H84 O174 3.3596 no . 1_545 H84 C21 3.3704 no . . H84 C175 3.3606 no . 1_545 H84 H7 2.9653 no . . H84 H5 2.9304 no . . H84 H15 3.3560 no . 1_556 H84 H13 3.4366 no . 1_556 H84 H32 2.5895 no . 1_545 H1 O69 2.5323 no . 1_554 H1 C53 3.1932 no . 1_554 H1 C54 3.2009 no . 1_554 H1 H52 3.5420 no . 1_454 H1 H59 3.4576 no . 1_554 H2 H61 2.8900 no . 1_454 H2 H75 2.8976 no . 1_464 H2 H76 3.3599 no . 1_464 H3 C621 3.5644 no . 1_464 H3 C32 3.2342 no . 1_565 H3 H73 3.2940 no . 1_464 H3 H72 2.9321 no . 1_464 H3 H10 2.9567 no . 1_565 H3 H12 3.1126 no . 1_565 H3 H11 3.0861 no . 1_565 H4 O674 3.4216 no . 1_565 H4 C675 3.2565 no . 1_565 H4 H55 3.5096 no . . H4 H82 2.4250 no . 1_565 H37 O673 3.3222 no . 1_465 H37 C82 3.0315 no . 1_556 H37 H86 3.1317 no . 1_455 H37 H80 3.3008 no . 1_465 H37 H81 3.1978 no . 1_465 H37 H19 2.7546 no . 1_556 H37 H20 2.4454 no . 1_556 H38 C701 3.1379 no . 1_455 H38 C581 3.4673 no . 1_454 H38 C175 3.5759 no . 1_545 H38 H86 2.2522 no . 1_455 H38 H88 3.3908 no . 1_455 H38 H87 3.4428 no . 1_455 H38 H67 2.6321 no . 1_454 H38 H69 3.4977 no . 1_454 H38 H70 3.4417 no . 1_454 H38 H80 3.5228 no . 1_465 H38 H19 3.5356 no . 1_556 H38 H20 3.4621 no . 1_556 H38 H31 3.4449 no . 1_545 H38 H30 3.1601 no . 1_545 H38 H32 3.5458 no . 1_545 H36 H86 3.5773 no . 1_455 H36 H64 3.1768 no . 1_454 H36 H67 2.6970 no . 1_454 H36 H81 3.1785 no . 1_465 H6 O70 3.2606 no . . H6 C57 3.2321 no . 1_554 H6 C571 3.0760 no . 1_554 H6 C582 3.1788 no . 1_554 H6 H65 2.3870 no . 1_554 H6 H63 3.3105 no . 1_554 H6 H69 2.4978 no . 1_554 H6 H68 3.0428 no . 1_554 H7 O174 3.0445 no . 1_545 H7 C175 2.9407 no . 1_545 H7 H78 3.3452 no . . H7 H83 3.5413 no . . H7 H84 2.9653 no . . H7 H30 2.6413 no . 1_545 H7 H32 2.7491 no . 1_545 H5 O70 2.7985 no . . H5 C175 3.4521 no . 1_545 H5 H55 3.1753 no . . H5 H65 3.3037 no . 1_554 H5 H84 2.9304 no . . H5 H30 3.1861 no . 1_545 H5 H32 2.8963 no . 1_545 H8 O131 2.6013 no . 1_645 H8 N72 3.1369 no . 1_554 H8 C55 3.4595 no . 1_554 H8 C56 3.0045 no . 1_554 H8 C57 3.3227 no . 1_554 H8 C58 3.5814 no . 1_554 H8 C59 3.4631 no . 1_554 H8 H68 3.5036 no . 1_554 H9 Ni50 3.0852 no . 1_554 H9 O69 2.6651 no . 1_554 H9 N71 3.2050 no . 1_554 H9 N72 3.1083 no . 1_554 H9 C54 3.0466 no . 1_554 H9 C55 2.9611 no . 1_554 H9 C56 3.0499 no . 1_554 H9 C69 3.4993 no . 1_554 H9 H51 3.4262 no . 1_554 H10 O131 3.4163 no . 1_645 H10 O173 3.1591 no . 1_545 H10 O174 3.2335 no . 1_545 H10 C173 3.0461 no . 1_545 H10 H3 2.9567 no . 1_545 H10 H28 3.3318 no . 1_545 H10 H30 3.0884 no . 1_545 H10 H33 3.2294 no . 1_545 H10 H34 3.1235 no . 1_545 H12 O69 3.5722 no . 1_554 H12 O131 2.7632 no . 1_645 H12 C121 3.5849 no . 1_645 H12 C181 2.8470 no . 1_545 H12 H72 3.1802 no . 1_454 H12 H3 3.1126 no . 1_545 H12 H22 3.4051 no . 1_645 H12 H23 2.9463 no . 1_645 H12 H33 2.1778 no . 1_545 H12 H35 3.5122 no . 1_545 H12 H34 2.6807 no . 1_545 H11 O69 3.3634 no . 1_554 H11 C621 3.2988 no . 1_454 H11 H52 2.9120 no . 1_454 H11 H66 3.2701 no . 1_454 H11 H71 3.3961 no . 1_454 H11 H72 2.4216 no . 1_454 H11 H3 3.0861 no . 1_545 H11 H33 3.2575 no . 1_545 H15 C52 3.4016 no . 1_554 H15 C521 2.9987 no . 1_554 H15 H56 2.2828 no . 1_554 H15 H55 3.1039 no . 1_554 H15 H85 3.0068 no . 1_554 H15 H84 3.3560 no . 1_554 H15 H32 3.4960 no . 1_544 H14 N72 3.5707 no . 1_454 H14 N73 3.0271 no . 1_454 H14 C59 3.5564 no . 1_454 H14 C60 3.1870 no . 1_454 H14 C61 2.8971 no . 1_454 H14 C62 3.3500 no . 1_454 H14 C64 3.4688 no . 1_454 H14 H87 3.2830 no . 1_454 H14 H85 2.9118 no . 1_554 H13 O69 2.4695 no . 1_554 H13 C52 3.5880 no . 1_554 H13 C60 3.5850 no . 1_454 H13 C61 3.5809 no . 1_454 H13 C69 3.3652 no . 1_554 H13 C681 3.3335 no . 1_554 H13 H56 3.3155 no . 1_554 H13 H71 3.5416 no . 1_454 H13 H85 2.5207 no . 1_554 H13 H84 3.4366 no . 1_554 H16 Ni50 3.3028 no . 1_454 H16 N71 3.0026 no . 1_454 H16 N72 3.3637 no . 1_454 H16 C51 3.4746 no . 1_454 H16 C54 3.5460 no . 1_454 H16 C701 2.9926 no . 1_454 H16 H86 3.1826 no . 1_454 H16 H87 2.1028 no . 1_454 H17 N71 3.3074 no . 1_454 H17 C54 3.2127 no . 1_454 H17 C55 3.3419 no . 1_454 H17 C56 3.5833 no . 1_454 H17 H87 3.3828 no . 1_454 H17 H61 3.3116 no . 1_454 H19 O20 2.9879 no . 1_554 H19 C521 3.3917 no . 1_554 H19 C201 3.4271 no . 1_554 H19 C171 3.5865 no . 1_554 H19 H87 3.5937 no . 1_454 H19 H56 2.5192 no . 1_554 H19 H55 3.5842 no . 1_554 H19 H37 2.7546 no . 1_554 H19 H38 3.5356 no . 1_554 H19 H27 2.7899 no . 1_554 H19 H26 3.5346 no . 1_554 H18 O631 3.3524 no . 1_464 H18 O673 3.3870 no . 1_464 H18 C632 3.3356 no . 1_464 H18 C171 3.3767 no . 1_554 H18 H56 3.1351 no . 1_554 H18 H74 3.4741 no . 1_464 H18 H75 2.6152 no . 1_464 H18 H27 2.9267 no . 1_554 H18 H26 3.1110 no . 1_554 H18 H29 3.0730 no . 1_554 H20 O673 2.4412 no . 1_464 H20 C673 3.4415 no . 1_464 H20 C201 3.3311 no . 1_554 H20 C171 3.5554 no . 1_554 H20 H86 3.4681 no . 1_454 H20 H87 3.4855 no . 1_454 H20 H75 3.5617 no . 1_464 H20 H80 3.2317 no . 1_464 H20 H37 2.4454 no . 1_554 H20 H38 3.4621 no . 1_554 H20 H27 3.1000 no . 1_554 H20 H26 3.0679 no . 1_554 H22 Ni50 3.4173 no . 1_464 H22 O69 3.4136 no . 1_464 H22 N73 3.0055 no . 1_464 H22 N74 2.6494 no . 1_464 H22 C64 2.9180 no . 1_464 H22 C65 2.9048 no . 1_464 H22 C66 2.7349 no . 1_464 H22 C67 3.5521 no . 1_464 H22 C68 3.3642 no . 1_464 H22 C69 2.8827 no . 1_464 H22 H54 2.9873 no . 1_464 H22 H76 3.5760 no . 1_464 H22 H12 3.4051 no . 1_465 H22 H33 3.2856 no . 1_455 H23 O19 3.4306 no . 1_455 H23 C181 2.5302 no . 1_455 H23 H54 3.4258 no . 1_464 H23 H61 3.2580 no . 1_454 H23 H62 3.5713 no . 1_454 H23 H71 3.5265 no . 1_364 H23 H12 2.9463 no . 1_465 H23 H33 1.8998 no . 1_455 H23 H35 2.3626 no . 1_455 H23 H34 3.1298 no . 1_455 H21 C65 3.4116 no . 1_464 H21 C66 3.3842 no . 1_464 H21 C532 3.1833 no . 1_454 H21 H54 2.9958 no . 1_464 H21 H60 3.5576 no . 1_454 H21 H61 2.4213 no . 1_454 H21 H62 3.1868 no . 1_454 H21 H75 3.2990 no . 1_464 H21 H76 2.8420 no . 1_464 H21 H33 3.4479 no . 1_455 H21 H35 3.5573 no . 1_455 H25 C60 3.0044 no . 1_464 H25 C61 3.5712 no . 1_464 H25 C582 3.3298 no . 1_464 H25 H52 2.5732 no . 1_464 H25 H66 3.1542 no . 1_464 H25 H70 3.3585 no . 1_464 H25 H68 2.6970 no . 1_464 H25 H72 3.2220 no . 1_464 H24 O673 2.4005 no . 1_465 H24 O674 3.5453 no . 1_465 H24 C672 3.4866 no . 1_465 H24 C673 2.8536 no . 1_465 H24 H68 3.1552 no . 1_464 H24 H77 3.2501 no . 1_465 H24 H78 3.2588 no . 1_465 H24 H81 3.1727 no . 1_465 H27 C521 3.5947 no . . H27 C82 3.1132 no . 1_556 H27 H57 3.2694 no . . H27 H56 3.3435 no . . H27 H55 3.5884 no . . H27 H19 2.7899 no . 1_556 H27 H18 2.9267 no . 1_556 H27 H20 3.1000 no . 1_556 H26 O673 2.9560 no . 1_465 H26 C82 3.4190 no . 1_556 H26 H74 3.2891 no . 1_465 H26 H77 3.5895 no . 1_465 H26 H19 3.5346 no . 1_556 H26 H18 3.1110 no . 1_556 H26 H20 3.0679 no . 1_556 H29 O631 2.4976 no . 1_465 H29 C631 3.0683 no . 1_465 H29 C632 3.1676 no . 1_465 H29 H57 3.1398 no . . H29 H74 2.6606 no . 1_465 H29 H75 3.3563 no . 1_465 H29 H79 3.3087 no . 1_565 H29 H18 3.0730 no . 1_556 H28 O674 2.8031 no . 1_565 H28 C672 3.4581 no . 1_565 H28 H57 3.3321 no . . H28 H79 2.9493 no . 1_565 H28 H78 3.3692 no . 1_565 H28 H10 3.3318 no . 1_565 H31 C65 3.3969 no . 1_465 H31 C701 3.2886 no . 1_465 H31 C582 3.4597 no . 1_464 H31 C632 3.3084 no . 1_465 H31 H86 3.3238 no . 1_465 H31 H88 2.5829 no . 1_465 H31 H87 3.5014 no . 1_465 H31 H70 2.5066 no . 1_464 H31 H74 2.6110 no . 1_465 H31 H38 3.4449 no . 1_565 H30 C581 3.5599 no . 1_464 H30 C582 3.5918 no . 1_464 H30 C1 3.2030 no . 1_565 H30 C2 2.9764 no . 1_565 H30 C3 3.5897 no . 1_565 H30 C20 3.3628 no . 1_565 H30 C21 3.0839 no . 1_565 H30 H67 3.4065 no . 1_464 H30 H66 3.1550 no . 1_464 H30 H70 2.8244 no . 1_464 H30 H38 3.1601 no . 1_565 H30 H7 2.6413 no . 1_565 H30 H5 3.1861 no . 1_565 H30 H10 3.0884 no . 1_565 H32 O20 3.5461 no . 1_565 H32 C681 2.9223 no . 1_565 H32 C21 3.1912 no . 1_565 H32 H85 2.9324 no . 1_565 H32 H83 2.7546 no . 1_565 H32 H84 2.5895 no . 1_565 H32 H38 3.5458 no . 1_565 H32 H7 2.7491 no . 1_565 H32 H5 2.8963 no . 1_565 H32 H15 3.4960 no . 1_566 H33 O131 3.5156 no . 1_655 H33 C12 3.4027 no . 1_655 H33 C32 3.0084 no . 1_565 H33 C121 2.8442 no . 1_655 H33 H73 3.3843 no . 1_464 H33 H72 3.3390 no . 1_464 H33 H10 3.2294 no . 1_565 H33 H12 2.1778 no . 1_565 H33 H11 3.2575 no . 1_565 H33 H22 3.2856 no . 1_655 H33 H23 1.8998 no . 1_655 H33 H21 3.4479 no . 1_655 H35 O674 3.4727 no . 1_565 H35 C571 3.2988 no . 1_554 H35 C675 3.0777 no . 1_565 H35 C12 2.9912 no . 1_655 H35 C13 3.1475 no . 1_655 H35 C121 3.0596 no . 1_655 H35 H64 3.1560 no . 1_554 H35 H65 3.5025 no . 1_554 H35 H63 2.7429 no . 1_554 H35 H81 2.8625 no . 1_565 H35 H82 2.6108 no . 1_565 H35 H12 3.5122 no . 1_565 H35 H23 2.3626 no . 1_655 H35 H21 3.5573 no . 1_655 H34 O674 2.7087 no . 1_565 H34 O131 3.0779 no . 1_655 H34 C675 3.0380 no . 1_565 H34 C32 3.3378 no . 1_565 H34 C131 3.4123 no . 1_655 H34 H81 3.0624 no . 1_565 H34 H82 2.8059 no . 1_565 H34 H10 3.1235 no . 1_565 H34 H12 2.6807 no . 1_565 H34 H23 3.1298 no . 1_655 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================